N-[5-[4-(aminomethyl)-3-fluorophenyl]-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine;5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]pyridin-3-ol;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-phenyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-pyrrolidin-3-ylacetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenoxy]-N-pyrrolidin-3-ylacetamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[5-[4-(aminomethyl)-3-fluorophenyl]-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine;5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]pyridin-3-ol;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-phenyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-pyrrolidin-3-ylacetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenoxy]-N-pyrrolidin-3-ylacetamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[5-[4-(aminomethyl)-3-fluorophenyl]-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine;5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]pyridin-3-ol;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-phenyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-pyrrolidin-3-ylacetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenoxy]-N-pyrrolidin-3-ylacetamide

N-[5-[4-(aminomethyl)-3-fluorophenyl]-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine;5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]pyridin-3-ol;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-phenyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-pyrrolidin-3-ylacetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenoxy]-N-pyrrolidin-3-ylacetamide (PubChem CID 167572113) has the molecular formula C87H79Cl4FN30O6 and a molecular weight of 1801.60 g/mol. Its IUPAC name is N-[5-[4-(aminomethyl)-3-fluorophenyl]-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine;5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]pyridin-3-ol;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-phenyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-pyrrolidin-3-ylacetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenoxy]-N-pyrrolidin-3-ylacetamide.

Molecular Properties

Compound Name	N-[5-[4-(aminomethyl)-3-fluorophenyl]-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine;5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]pyridin-3-ol;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-phenyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-pyrrolidin-3-ylacetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenoxy]-N-pyrrolidin-3-ylacetamide
PubChem CID	167572113
Molecular Formula	C87H79Cl4FN30O6
Molecular Weight	1801.60 g/mol
Exact Mass	1798.55
IUPAC Name	N-[5-[4-(aminomethyl)-3-fluorophenyl]-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine;5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]pyridin-3-ol;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-phenyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-pyrrolidin-3-ylacetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenoxy]-N-pyrrolidin-3-ylacetamide
SMILES	COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(-c3ccccc3)n2)ccc1OCC(=O)NC1CCNC1.Cn1nc(-c2ccc(CN)c(F)c2)nc1Nc1ccc2[nH]ncc2c1Cl.Cn1nc(-c2cncc(O)c2)nc1Nc1ccc2[nH]ncc2c1Cl.O=C(COc1ccc(-c2nnc(Nc3ccc4[nH]ncc4c3Cl)n2-c2ccccc2)cc1)NC1CCNC1
InChI	InChI=1S/C28H27ClN8O3.C27H25ClN8O2.C17H15ClFN7.C15H12ClN7O/c1-39-24-13-17(7-10-23(24)40-16-25(38)32-18-11-12-30-14-18)27-34-28(37(36-27)19-5-3-2-4-6-19)33-22-9-8-21-20(26(22)29)15-31-35-21;28-25-21-15-30-33-22(21)10-11-23(25)32-27-35-34-26(36(27)19-4-2-1-3-5-19)17-6-8-20(9-7-17)38-16-24(37)31-18-12-13-29-14-18;1-26-17(22-14-5-4-13-11(15(14)18)8-21-24-13)23-16(25-26)9-2-3-10(7-20)12(19)6-9;1-23-15(20-14(22-23)8-4-9(24)6-17-5-8)19-12-3-2-11-10(13(12)16)7-18-21-11/h2-10,13,15,18,30H,11-12,14,16H2,1H3,(H,31,35)(H,32,38)(H,33,34,36);1-11,15,18,29H,12-14,16H2,(H,30,33)(H,31,37)(H,32,35);2-6,8H,7,20H2,1H3,(H,21,24)(H,22,23,25);2-7,24H,1H3,(H,18,21)(H,19,20,22)
InChIKey	GATTYSAEKSXEMM-UHFFFAOYSA-N
XLogP	14.35
TPSA	454.77 Å²
H-Bond Donors	14
H-Bond Acceptors	30
Rotatable Bonds	24
Heavy Atoms	128
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1801.60
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	30

Analyze N-[5-[4-(aminomethyl)-3-fluorophenyl]-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine;5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]pyridin-3-ol;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-phenyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-pyrrolidin-3-ylacetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenoxy]-N-pyrrolidin-3-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(aminomethyl)-3-fluorophenyl]-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine;5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]pyridin-3-ol;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-phenyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-pyrrolidin-3-ylacetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenoxy]-N-pyrrolidin-3-ylacetamide?

The IUPAC name of N-[5-[4-(aminomethyl)-3-fluorophenyl]-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine;5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]pyridin-3-ol;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-phenyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-pyrrolidin-3-ylacetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenoxy]-N-pyrrolidin-3-ylacetamide (CID 167572113) is N-[5-[4-(aminomethyl)-3-fluorophenyl]-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine;5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]pyridin-3-ol;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-phenyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-pyrrolidin-3-ylacetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenoxy]-N-pyrrolidin-3-ylacetamide.

What is the SMILES notation for N-[5-[4-(aminomethyl)-3-fluorophenyl]-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine;5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]pyridin-3-ol;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-phenyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-pyrrolidin-3-ylacetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenoxy]-N-pyrrolidin-3-ylacetamide?

The canonical SMILES for N-[5-[4-(aminomethyl)-3-fluorophenyl]-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine;5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]pyridin-3-ol;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-phenyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-pyrrolidin-3-ylacetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenoxy]-N-pyrrolidin-3-ylacetamide is COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(-c3ccccc3)n2)ccc1OCC(=O)NC1CCNC1.Cn1nc(-c2ccc(CN)c(F)c2)nc1Nc1ccc2[nH]ncc2c1Cl.Cn1nc(-c2cncc(O)c2)nc1Nc1ccc2[nH]ncc2c1Cl.O=C(COc1ccc(-c2nnc(Nc3ccc4[nH]ncc4c3Cl)n2-c2ccccc2)cc1)NC1CCNC1.

What is the InChIKey of N-[5-[4-(aminomethyl)-3-fluorophenyl]-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine;5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]pyridin-3-ol;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-phenyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-pyrrolidin-3-ylacetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenoxy]-N-pyrrolidin-3-ylacetamide?

The InChIKey is GATTYSAEKSXEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN8O3.C27H25ClN8O2.C17H15ClFN7.C15H12ClN7O/c1-39-24-13-17(7-10-23(24)40-16-25(38)32-18-11-12-30-14-18)27-34-28(37(36-27)19-5-3-2-4-6-19)33-22-9-8-21-20(26(22)29)15-31-35-21;28-25-21-15-30-33-22(21)10-11-23(25)32-27-35-34-26(36(27)19-4-2-1-3-5-19)17-6-8-20(9-7-17)38-16-24(37)31-18-12-13-29-14-18;1-26-17(22-14-5-4-13-11(15(14)18)8-21-24-13)23-16(25-26)9-2-3-10(7-20)12(19)6-9;1-23-15(20-14(22-23)8-4-9(24)6-17-5-8)19-12-3-2-11-10(13(12)16)7-18-21-11/h2-10,13,15,18,30H,11-12,14,16H2,1H3,(H,31,35)(H,32,38)(H,33,34,36);1-11,15,18,29H,12-14,16H2,(H,30,33)(H,31,37)(H,32,35);2-6,8H,7,20H2,1H3,(H,21,24)(H,22,23,25);2-7,24H,1H3,(H,18,21)(H,19,20,22).

What are the key properties of N-[5-[4-(aminomethyl)-3-fluorophenyl]-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine;5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]pyridin-3-ol;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-phenyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-pyrrolidin-3-ylacetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenoxy]-N-pyrrolidin-3-ylacetamide?

Where does this data come from?

All data for N-[5-[4-(aminomethyl)-3-fluorophenyl]-2-methyl-1,2,4-triazol-3-yl]-4-chloro-1H-indazol-5-amine;5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]pyridin-3-ol;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-phenyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-pyrrolidin-3-ylacetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenoxy]-N-pyrrolidin-3-ylacetamide is sourced from PubChem (CID 167572113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).