N-[(2S)-3-[2-chloro-5-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide

C35H37ClFN7O3 — CID 155101244

IUPACN-[(2S)-3-[2-chloro-5-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@H](Cc2cc(-c3ccnc(N4CCC5(CC4)COC5)n3)ccc2Cl)NC(=O)C2(F)CC2)cc1
InChIInChI=1S/C35H37ClFN7O3/c1-21-30(22(2)43-42-21)23-3-6-26(7-4-23)39-31(45)29(40-32(46)35(37)10-11-35)18-25-17-24(5-8-27(25)36)28-9-14-38-33(41-28)44-15-12-34(13-16-44)19-47-20-34/h3-9,14,17,29H,10-13,15-16,18-20H2,1-2H3,(H,39,45)(H,40,46)(H,42,43)/t29-/m0/s1
InChIKeyQOCNNGHVEOVYKP-LJAQVGFWSA-N
MW658.18 g/mol
LogP5.59
Rot. Bonds9

About N-[(2S)-3-[2-chloro-5-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide

N-[(2S)-3-[2-chloro-5-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 155101244) has the molecular formula C35H37ClFN7O3 and a molecular weight of 658.18 g/mol. Its IUPAC name is N-[(2S)-3-[2-chloro-5-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[2-chloro-5-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide
PubChem CID155101244
Molecular FormulaC35H37ClFN7O3
Molecular Weight658.18 g/mol
Exact Mass657.26
IUPAC NameN-[(2S)-3-[2-chloro-5-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@H](Cc2cc(-c3ccnc(N4CCC5(CC4)COC5)n3)ccc2Cl)NC(=O)C2(F)CC2)cc1
InChIInChI=1S/C35H37ClFN7O3/c1-21-30(22(2)43-42-21)23-3-6-26(7-4-23)39-31(45)29(40-32(46)35(37)10-11-35)18-25-17-24(5-8-27(25)36)28-9-14-38-33(41-28)44-15-12-34(13-16-44)19-47-20-34/h3-9,14,17,29H,10-13,15-16,18-20H2,1-2H3,(H,39,45)(H,40,46)(H,42,43)/t29-/m0/s1
InChIKeyQOCNNGHVEOVYKP-LJAQVGFWSA-N
XLogP5.59
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.18
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-3-[2-chloro-5-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[2-chloro-5-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-[(2S)-3-[2-chloro-5-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide (CID 155101244) is N-[(2S)-3-[2-chloro-5-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-[2-chloro-5-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[(2S)-3-[2-chloro-5-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@H](Cc2cc(-c3ccnc(N4CCC5(CC4)COC5)n3)ccc2Cl)NC(=O)C2(F)CC2)cc1.
What is the InChIKey of N-[(2S)-3-[2-chloro-5-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide?
The InChIKey is QOCNNGHVEOVYKP-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H37ClFN7O3/c1-21-30(22(2)43-42-21)23-3-6-26(7-4-23)39-31(45)29(40-32(46)35(37)10-11-35)18-25-17-24(5-8-27(25)36)28-9-14-38-33(41-28)44-15-12-34(13-16-44)19-47-20-34/h3-9,14,17,29H,10-13,15-16,18-20H2,1-2H3,(H,39,45)(H,40,46)(H,42,43)/t29-/m0/s1.
What are the key properties of N-[(2S)-3-[2-chloro-5-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide?
N-[(2S)-3-[2-chloro-5-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 658.18 g/mol, XLogP of 5.59, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[2-chloro-5-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 155101244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).