N-[(2S)-3-[2-chloro-5-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide

C33H34ClFN6O3 — CID 155101326

IUPACN-[(2S)-3-[2-chloro-5-(2-morpholin-4-yl-4-pyridinyl)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(N4CCOCC4)c3)ccc2Cl)NC(=O)C2(F)CC2)cc1
InChIInChI=1S/C33H34ClFN6O3/c1-20-30(21(2)40-39-20)22-3-6-26(7-4-22)37-31(42)28(38-32(43)33(35)10-11-33)18-25-17-23(5-8-27(25)34)24-9-12-36-29(19-24)41-13-15-44-16-14-41/h3-9,12,17,19,28H,10-11,13-16,18H2,1-2H3,(H,37,42)(H,38,43)(H,39,40)/t28-/m0/s1
InChIKeyTXOBBAOFTDUEHG-NDEPHWFRSA-N
MW617.13 g/mol
LogP5.41
Rot. Bonds9

About N-[(2S)-3-[2-chloro-5-(2-morpholin-4-yl-4-pyridinyl)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-morpholin-4-yl-4-pyridinyl)phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 155101326) has the molecular formula C33H34ClFN6O3 and a molecular weight of 617.13 g/mol. Its IUPAC name is N-[(2S)-3-[2-chloro-5-(2-morpholin-4-yl-4-pyridinyl)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-morpholin-4-yl-4-pyridinyl)phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide
PubChem CID155101326
Molecular FormulaC33H34ClFN6O3
Molecular Weight617.13 g/mol
Exact Mass616.24
IUPAC NameN-[(2S)-3-[2-chloro-5-(2-morpholin-4-yl-4-pyridinyl)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(N4CCOCC4)c3)ccc2Cl)NC(=O)C2(F)CC2)cc1
InChIInChI=1S/C33H34ClFN6O3/c1-20-30(21(2)40-39-20)22-3-6-26(7-4-22)37-31(42)28(38-32(43)33(35)10-11-33)18-25-17-23(5-8-27(25)34)24-9-12-36-29(19-24)41-13-15-44-16-14-41/h3-9,12,17,19,28H,10-11,13-16,18H2,1-2H3,(H,37,42)(H,38,43)(H,39,40)/t28-/m0/s1
InChIKeyTXOBBAOFTDUEHG-NDEPHWFRSA-N
XLogP5.41
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.13
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[2-chloro-5-(2-morpholin-4-yl-4-pyridinyl)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-morpholin-4-yl-4-pyridinyl)phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide (CID 155101326) is N-[(2S)-3-[2-chloro-5-(2-morpholin-4-yl-4-pyridinyl)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-morpholin-4-yl-4-pyridinyl)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-morpholin-4-yl-4-pyridinyl)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(N4CCOCC4)c3)ccc2Cl)NC(=O)C2(F)CC2)cc1.
What is the InChIKey of N-[(2S)-3-[2-chloro-5-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide?
The InChIKey is TXOBBAOFTDUEHG-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H34ClFN6O3/c1-20-30(21(2)40-39-20)22-3-6-26(7-4-22)37-31(42)28(38-32(43)33(35)10-11-33)18-25-17-23(5-8-27(25)34)24-9-12-36-29(19-24)41-13-15-44-16-14-41/h3-9,12,17,19,28H,10-11,13-16,18H2,1-2H3,(H,37,42)(H,38,43)(H,39,40)/t28-/m0/s1.
What are the key properties of N-[(2S)-3-[2-chloro-5-(2-morpholin-4-yl-4-pyridinyl)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-morpholin-4-yl-4-pyridinyl)phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 617.13 g/mol, XLogP of 5.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[2-chloro-5-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 155101326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).