N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H32ClF2N9O4 — CID 118523027

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CCCN1C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C30H32ClF2N9O4/c1-34-29(45)23-4-2-10-41(23)19-7-12-39(13-8-19)25(43)17-40-16-22(37-28(44)21-15-36-42-11-3-9-35-27(21)42)26(38-40)20-14-18(31)5-6-24(20)46-30(32)33/h3,5-6,9,11,14-16,19,23,30H,2,4,7-8,10,12-13,17H2,1H3,(H,34,45)(H,37,44)/t23-/m0/s1
InChIKeyQFULVNYVMVEVHG-QHCPKHFHSA-N
MW656.09 g/mol
LogP3.30
Rot. Bonds9

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118523027) has the molecular formula C30H32ClF2N9O4 and a molecular weight of 656.09 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118523027
Molecular FormulaC30H32ClF2N9O4
Molecular Weight656.09 g/mol
Exact Mass655.22
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CCCN1C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C30H32ClF2N9O4/c1-34-29(45)23-4-2-10-41(23)19-7-12-39(13-8-19)25(43)17-40-16-22(37-28(44)21-15-36-42-11-3-9-35-27(21)42)26(38-40)20-14-18(31)5-6-24(20)46-30(32)33/h3,5-6,9,11,14-16,19,23,30H,2,4,7-8,10,12-13,17H2,1H3,(H,34,45)(H,37,44)/t23-/m0/s1
InChIKeyQFULVNYVMVEVHG-QHCPKHFHSA-N
XLogP3.30
TPSA138.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.09
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118523027) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNC(=O)[C@@H]1CCCN1C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QFULVNYVMVEVHG-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H32ClF2N9O4/c1-34-29(45)23-4-2-10-41(23)19-7-12-39(13-8-19)25(43)17-40-16-22(37-28(44)21-15-36-42-11-3-9-35-27(21)42)26(38-40)20-14-18(31)5-6-24(20)46-30(32)33/h3,5-6,9,11,14-16,19,23,30H,2,4,7-8,10,12-13,17H2,1H3,(H,34,45)(H,37,44)/t23-/m0/s1.
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 656.09 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118523027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).