tert-butyl N-[6-[[3-amino-5-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methoxyphenyl]methoxymethyl]-4-fluoro-2-pyridinyl]carbamate

C24H29FN6O4 — CID 171437472

IUPACtert-butyl N-[6-[[3-amino-5-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methoxyphenyl]methoxymethyl]-4-fluoro-2-pyridinyl]carbamate
SMILESCOc1c(N)cc(COCc2cc(F)cc(NC(=O)OC(C)(C)C)n2)cc1-c1ncn(C2CC2)n1
InChIInChI=1S/C24H29FN6O4/c1-24(2,3)35-23(32)29-20-10-15(25)9-16(28-20)12-34-11-14-7-18(21(33-4)19(26)8-14)22-27-13-31(30-22)17-5-6-17/h7-10,13,17H,5-6,11-12,26H2,1-4H3,(H,28,29,32)
InChIKeyVOKLGTASFJVBMG-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.47
Rot. Bonds8

About tert-butyl N-[6-[[3-amino-5-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methoxyphenyl]methoxymethyl]-4-fluoro-2-pyridinyl]carbamate

tert-butyl N-[6-[[3-amino-5-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methoxyphenyl]methoxymethyl]-4-fluoro-2-pyridinyl]carbamate (PubChem CID 171437472) has the molecular formula C24H29FN6O4 and a molecular weight of 484.53 g/mol. Its IUPAC name is tert-butyl N-[6-[[3-amino-5-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methoxyphenyl]methoxymethyl]-4-fluoro-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[3-amino-5-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methoxyphenyl]methoxymethyl]-4-fluoro-2-pyridinyl]carbamate
PubChem CID171437472
Molecular FormulaC24H29FN6O4
Molecular Weight484.53 g/mol
Exact Mass484.22
IUPAC Nametert-butyl N-[6-[[3-amino-5-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methoxyphenyl]methoxymethyl]-4-fluoro-2-pyridinyl]carbamate
SMILESCOc1c(N)cc(COCc2cc(F)cc(NC(=O)OC(C)(C)C)n2)cc1-c1ncn(C2CC2)n1
InChIInChI=1S/C24H29FN6O4/c1-24(2,3)35-23(32)29-20-10-15(25)9-16(28-20)12-34-11-14-7-18(21(33-4)19(26)8-14)22-27-13-31(30-22)17-5-6-17/h7-10,13,17H,5-6,11-12,26H2,1-4H3,(H,28,29,32)
InChIKeyVOKLGTASFJVBMG-UHFFFAOYSA-N
XLogP4.47
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl N-[6-[2-[3-amino-4-methoxy-5-(1-methylpyrazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl]carbamate
CID 165400603
tert-butyl N-[6-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-2-pyridinyl]carbamate
CID 171437020
[3-[[3-amino-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-4,5-difluorophenyl]carbamic acid
CID 174226005
tert-butyl 3-[3-(3-amino-2-methoxyphenyl)-1,2,4-triazol-1-yl]azetidine-1-carboxylate
CID 170992908
tert-butyl N-[5-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]carbamate
CID 66694551
tert-butyl N-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-oxopyrrolidin-1-yl)-4-pyridinyl]methoxy]propan-2-yl]carbamate
CID 167100726
tert-butyl 3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate
CID 67264350
tert-butyl N-(5-amino-1-methylpyrazol-3-yl)carbamate
CID 146680472
2-chloro-6-[[4-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)-5-nitrophenyl]methoxymethyl]-4-(trifluoromethyl)pyridine
CID 171436794
ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate
CID 14488339
5-fluoro-2-methoxy-3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]aniline
CID 168873817
tert-butyl N-(6-cyclopropyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl)carbamate
CID 163237854

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[3-amino-5-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methoxyphenyl]methoxymethyl]-4-fluoro-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[3-amino-5-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methoxyphenyl]methoxymethyl]-4-fluoro-2-pyridinyl]carbamate (CID 171437472) is tert-butyl N-[6-[[3-amino-5-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methoxyphenyl]methoxymethyl]-4-fluoro-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[3-amino-5-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methoxyphenyl]methoxymethyl]-4-fluoro-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[3-amino-5-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methoxyphenyl]methoxymethyl]-4-fluoro-2-pyridinyl]carbamate is COc1c(N)cc(COCc2cc(F)cc(NC(=O)OC(C)(C)C)n2)cc1-c1ncn(C2CC2)n1.
What is the InChIKey of tert-butyl N-[6-[[3-amino-5-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methoxyphenyl]methoxymethyl]-4-fluoro-2-pyridinyl]carbamate?
The InChIKey is VOKLGTASFJVBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O4/c1-24(2,3)35-23(32)29-20-10-15(25)9-16(28-20)12-34-11-14-7-18(21(33-4)19(26)8-14)22-27-13-31(30-22)17-5-6-17/h7-10,13,17H,5-6,11-12,26H2,1-4H3,(H,28,29,32).
What are the key properties of tert-butyl N-[6-[[3-amino-5-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methoxyphenyl]methoxymethyl]-4-fluoro-2-pyridinyl]carbamate?
tert-butyl N-[6-[[3-amino-5-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methoxyphenyl]methoxymethyl]-4-fluoro-2-pyridinyl]carbamate has a molecular weight of 484.53 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[3-amino-5-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methoxyphenyl]methoxymethyl]-4-fluoro-2-pyridinyl]carbamate is sourced from PubChem (CID 171437472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).