N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(7-methyl-7H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)-1H-indazole-5-carboxamide

C27H28FN7O2 — CID 70652627

IUPACN-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(7-methyl-7H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(C4=Cn5cnnc5C4C)c3c2)C1
InChIInChI=1S/C27H28FN7O2/c1-16-20(14-35-15-29-33-26(16)35)25-19-11-17(8-9-23(19)31-32-25)27(36)30-18-5-4-10-34(12-18)13-21-22(28)6-3-7-24(21)37-2/h3,6-9,11,14-16,18H,4-5,10,12-13H2,1-2H3,(H,30,36)(H,31,32)/t16?,18-/m1/s1
InChIKeyGOBAAUDWUHQPIS-UHUGOGIASA-N
MW501.57 g/mol
LogP3.81
Rot. Bonds6

About N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(7-methyl-7H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)-1H-indazole-5-carboxamide

N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(7-methyl-7H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)-1H-indazole-5-carboxamide (PubChem CID 70652627) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(7-methyl-7H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(7-methyl-7H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)-1H-indazole-5-carboxamide
PubChem CID70652627
Molecular FormulaC27H28FN7O2
Molecular Weight501.57 g/mol
Exact Mass501.23
IUPAC NameN-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(7-methyl-7H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(C4=Cn5cnnc5C4C)c3c2)C1
InChIInChI=1S/C27H28FN7O2/c1-16-20(14-35-15-29-33-26(16)35)25-19-11-17(8-9-23(19)31-32-25)27(36)30-18-5-4-10-34(12-18)13-21-22(28)6-3-7-24(21)37-2/h3,6-9,11,14-16,18H,4-5,10,12-13H2,1-2H3,(H,30,36)(H,31,32)/t16?,18-/m1/s1
InChIKeyGOBAAUDWUHQPIS-UHUGOGIASA-N
XLogP3.81
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(7-methyl-7H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(7-methyl-7H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)-1H-indazole-5-carboxamide (CID 70652627) is N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(7-methyl-7H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(7-methyl-7H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(7-methyl-7H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(C4=Cn5cnnc5C4C)c3c2)C1.
What is the InChIKey of N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(7-methyl-7H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)-1H-indazole-5-carboxamide?
The InChIKey is GOBAAUDWUHQPIS-UHUGOGIASA-N. The full InChI is InChI=1S/C27H28FN7O2/c1-16-20(14-35-15-29-33-26(16)35)25-19-11-17(8-9-23(19)31-32-25)27(36)30-18-5-4-10-34(12-18)13-21-22(28)6-3-7-24(21)37-2/h3,6-9,11,14-16,18H,4-5,10,12-13H2,1-2H3,(H,30,36)(H,31,32)/t16?,18-/m1/s1.
What are the key properties of N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(7-methyl-7H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)-1H-indazole-5-carboxamide?
N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(7-methyl-7H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)-1H-indazole-5-carboxamide has a molecular weight of 501.57 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(7-methyl-7H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 70652627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).