N-[(2S)-2-[4-carbamoyl-6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carboxamide

C35H30ClF2N5O7 — CID 170407460

IUPACN-[(2S)-2-[4-carbamoyl-6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carboxamide
SMILESCCOc1c(C(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC)n3nc(C4CC4)cc3c2)c2ccccc2)nc1-c1ccc2c(c1Cl)OC(F)(F)O2
InChIInChI=1S/C35H30ClF2N5O7/c1-3-48-30-23(32(39)44)16-26(41-29(30)22-11-12-25-31(28(22)36)50-35(37,38)49-25)34(46,20-7-5-4-6-8-20)17-40-33(45)19-13-21-15-24(18-9-10-18)42-43(21)27(14-19)47-2/h4-8,11-16,18,46H,3,9-10,17H2,1-2H3,(H2,39,44)(H,40,45)/t34-/m1/s1
InChIKeySKTQQRLCPWRHNZ-UUWRZZSWSA-N
MW706.10 g/mol
LogP5.42
Rot. Bonds11

About N-[(2S)-2-[4-carbamoyl-6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carboxamide

N-[(2S)-2-[4-carbamoyl-6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carboxamide (PubChem CID 170407460) has the molecular formula C35H30ClF2N5O7 and a molecular weight of 706.10 g/mol. Its IUPAC name is N-[(2S)-2-[4-carbamoyl-6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-carbamoyl-6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carboxamide
PubChem CID170407460
Molecular FormulaC35H30ClF2N5O7
Molecular Weight706.10 g/mol
Exact Mass705.18
IUPAC NameN-[(2S)-2-[4-carbamoyl-6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carboxamide
SMILESCCOc1c(C(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC)n3nc(C4CC4)cc3c2)c2ccccc2)nc1-c1ccc2c(c1Cl)OC(F)(F)O2
InChIInChI=1S/C35H30ClF2N5O7/c1-3-48-30-23(32(39)44)16-26(41-29(30)22-11-12-25-31(28(22)36)50-35(37,38)49-25)34(46,20-7-5-4-6-8-20)17-40-33(45)19-13-21-15-24(18-9-10-18)42-43(21)27(14-19)47-2/h4-8,11-16,18,46H,3,9-10,17H2,1-2H3,(H2,39,44)(H,40,45)/t34-/m1/s1
InChIKeySKTQQRLCPWRHNZ-UUWRZZSWSA-N
XLogP5.42
TPSA159.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.10
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-carbamoyl-6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carboxamide?
The IUPAC name of N-[(2S)-2-[4-carbamoyl-6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carboxamide (CID 170407460) is N-[(2S)-2-[4-carbamoyl-6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-[4-carbamoyl-6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carboxamide?
The canonical SMILES for N-[(2S)-2-[4-carbamoyl-6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carboxamide is CCOc1c(C(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC)n3nc(C4CC4)cc3c2)c2ccccc2)nc1-c1ccc2c(c1Cl)OC(F)(F)O2.
What is the InChIKey of N-[(2S)-2-[4-carbamoyl-6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carboxamide?
The InChIKey is SKTQQRLCPWRHNZ-UUWRZZSWSA-N. The full InChI is InChI=1S/C35H30ClF2N5O7/c1-3-48-30-23(32(39)44)16-26(41-29(30)22-11-12-25-31(28(22)36)50-35(37,38)49-25)34(46,20-7-5-4-6-8-20)17-40-33(45)19-13-21-15-24(18-9-10-18)42-43(21)27(14-19)47-2/h4-8,11-16,18,46H,3,9-10,17H2,1-2H3,(H2,39,44)(H,40,45)/t34-/m1/s1.
What are the key properties of N-[(2S)-2-[4-carbamoyl-6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carboxamide?
N-[(2S)-2-[4-carbamoyl-6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carboxamide has a molecular weight of 706.10 g/mol, XLogP of 5.42, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-carbamoyl-6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxypyrazolo[1,5-a]pyridine-5-carboxamide is sourced from PubChem (CID 170407460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).