tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate

C27H27ClFN9O2 — CID 140678740

IUPACtert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate
SMILESCn1nccc1Nc1nccc(-c2cc(F)n3c([C@@H](Cc4ccc(Cl)cc4)NC(=O)OC(C)(C)C)nnc3c2)n1
InChIInChI=1S/C27H27ClFN9O2/c1-27(2,3)40-26(39)33-20(13-16-5-7-18(28)8-6-16)24-36-35-23-15-17(14-21(29)38(23)24)19-9-11-30-25(32-19)34-22-10-12-31-37(22)4/h5-12,14-15,20H,13H2,1-4H3,(H,33,39)(H,30,32,34)/t20-/m1/s1
InChIKeyYSHNSLOQBMOHBP-HXUWFJFHSA-N
MW564.03 g/mol
LogP5.26
Rot. Bonds7

About tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate

tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate (PubChem CID 140678740) has the molecular formula C27H27ClFN9O2 and a molecular weight of 564.03 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate
PubChem CID140678740
Molecular FormulaC27H27ClFN9O2
Molecular Weight564.03 g/mol
Exact Mass563.20
IUPAC Nametert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate
SMILESCn1nccc1Nc1nccc(-c2cc(F)n3c([C@@H](Cc4ccc(Cl)cc4)NC(=O)OC(C)(C)C)nnc3c2)n1
InChIInChI=1S/C27H27ClFN9O2/c1-27(2,3)40-26(39)33-20(13-16-5-7-18(28)8-6-16)24-36-35-23-15-17(14-21(29)38(23)24)19-9-11-30-25(32-19)34-22-10-12-31-37(22)4/h5-12,14-15,20H,13H2,1-4H3,(H,33,39)(H,30,32,34)/t20-/m1/s1
InChIKeyYSHNSLOQBMOHBP-HXUWFJFHSA-N
XLogP5.26
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.03
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate with MolForge

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Related Compounds

7-[(3-Chlorophenyl)methyl]-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 129116708
3-(4-chlorophenyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 3266722
3-(4-chlorophenyl)-5-methyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1835852
3-(4-chlorophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4886402
Isopropyl 4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinylcarbamate
CID 17973417
(R)-3-(6-(1-(4-chlorophenyl)ethylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44158549
3-{4,6-Diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}-5,5-dimethyl-1,3-oxazolidin-2-one
CID 56645935
3-[4,6-Diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-1,3-oxazolidin-2-one
CID 56645936
Tert-butyl 6-(2-chloroanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 68291366
Tert-butyl 6-(2-chloro-4-pyrazin-2-ylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 76335737
Tert-butyl 6-(2-chloro-4-pyrimidin-5-ylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 76335738
methyl N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate
CID 134225247

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate (CID 140678740) is tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate is Cn1nccc1Nc1nccc(-c2cc(F)n3c([C@@H](Cc4ccc(Cl)cc4)NC(=O)OC(C)(C)C)nnc3c2)n1.
What is the InChIKey of tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate?
The InChIKey is YSHNSLOQBMOHBP-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H27ClFN9O2/c1-27(2,3)40-26(39)33-20(13-16-5-7-18(28)8-6-16)24-36-35-23-15-17(14-21(29)38(23)24)19-9-11-30-25(32-19)34-22-10-12-31-37(22)4/h5-12,14-15,20H,13H2,1-4H3,(H,33,39)(H,30,32,34)/t20-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate?
tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate has a molecular weight of 564.03 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate is sourced from PubChem (CID 140678740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).