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

C28H30ClF2N9O4 — CID 118522470

IUPAC2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CCC(N3CC[C@H](O)C3)CC2)nc1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C28H30ClF2N9O4/c29-16-2-3-21(44-28(30)31)19(12-16)24-20(34-27(43)23-25(32)36-40-8-1-7-33-26(23)40)14-39(35-24)15-22(42)37-9-4-17(5-10-37)38-11-6-18(41)13-38/h1-3,7-8,12,14,17-18,28,41H,4-6,9-11,13,15H2,(H2,32,36)(H,34,43)/t18-/m0/s1
InChIKeyZVNDOGSCQOXSBS-SFHVURJKSA-N
MW630.06 g/mol
LogP2.74
Rot. Bonds8

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

2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522470) has the molecular formula C28H30ClF2N9O4 and a molecular weight of 630.06 g/mol. Its IUPAC name is 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522470
Molecular FormulaC28H30ClF2N9O4
Molecular Weight630.06 g/mol
Exact Mass629.21
IUPAC Name2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CCC(N3CC[C@H](O)C3)CC2)nc1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C28H30ClF2N9O4/c29-16-2-3-21(44-28(30)31)19(12-16)24-20(34-27(43)23-25(32)36-40-8-1-7-33-26(23)40)14-39(35-24)15-22(42)37-9-4-17(5-10-37)38-11-6-18(41)13-38/h1-3,7-8,12,14,17-18,28,41H,4-6,9-11,13,15H2,(H2,32,36)(H,34,43)/t18-/m0/s1
InChIKeyZVNDOGSCQOXSBS-SFHVURJKSA-N
XLogP2.74
TPSA156.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.06
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522470) is 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CCC(N3CC[C@H](O)C3)CC2)nc1-c1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZVNDOGSCQOXSBS-SFHVURJKSA-N. The full InChI is InChI=1S/C28H30ClF2N9O4/c29-16-2-3-21(44-28(30)31)19(12-16)24-20(34-27(43)23-25(32)36-40-8-1-7-33-26(23)40)14-39(35-24)15-22(42)37-9-4-17(5-10-37)38-11-6-18(41)13-38/h1-3,7-8,12,14,17-18,28,41H,4-6,9-11,13,15H2,(H2,32,36)(H,34,43)/t18-/m0/s1.
What are the key properties of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 630.06 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).