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

C29H31ClF2N8O4 — CID 118522367

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3S)-3-methylmorpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H]1COCCN1C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C29H31ClF2N8O4/c1-18-17-43-12-11-39(18)20-5-9-37(10-6-20)25(41)16-38-15-23(35-28(42)22-14-34-40-8-2-7-33-27(22)40)26(36-38)21-13-19(30)3-4-24(21)44-29(31)32/h2-4,7-8,13-15,18,20,29H,5-6,9-12,16-17H2,1H3,(H,35,42)/t18-/m0/s1
InChIKeyIIWYMPVMBCZXTR-SFHVURJKSA-N
MW629.07 g/mol
LogP3.81
Rot. Bonds8

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3S)-3-methylmorpholin-4-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-[(3S)-3-methylmorpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522367) has the molecular formula C29H31ClF2N8O4 and a molecular weight of 629.07 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3S)-3-methylmorpholin-4-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-[(3S)-3-methylmorpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522367
Molecular FormulaC29H31ClF2N8O4
Molecular Weight629.07 g/mol
Exact Mass628.21
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3S)-3-methylmorpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H]1COCCN1C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C29H31ClF2N8O4/c1-18-17-43-12-11-39(18)20-5-9-37(10-6-20)25(41)16-38-15-23(35-28(42)22-14-34-40-8-2-7-33-27(22)40)26(36-38)21-13-19(30)3-4-24(21)44-29(31)32/h2-4,7-8,13-15,18,20,29H,5-6,9-12,16-17H2,1H3,(H,35,42)/t18-/m0/s1
InChIKeyIIWYMPVMBCZXTR-SFHVURJKSA-N
XLogP3.81
TPSA119.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.07
LogP ≤ 53.81
H-Bond Donors ≤ 51
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-[(3S)-3-methylmorpholin-4-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-[(3S)-3-methylmorpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522367) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3S)-3-methylmorpholin-4-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-[(3S)-3-methylmorpholin-4-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-[(3S)-3-methylmorpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H]1COCCN1C1CCN(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-[(3S)-3-methylmorpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IIWYMPVMBCZXTR-SFHVURJKSA-N. The full InChI is InChI=1S/C29H31ClF2N8O4/c1-18-17-43-12-11-39(18)20-5-9-37(10-6-20)25(41)16-38-15-23(35-28(42)22-14-34-40-8-2-7-33-27(22)40)26(36-38)21-13-19(30)3-4-24(21)44-29(31)32/h2-4,7-8,13-15,18,20,29H,5-6,9-12,16-17H2,1H3,(H,35,42)/t18-/m0/s1.
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(3S)-3-methylmorpholin-4-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-[(3S)-3-methylmorpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 629.07 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 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-[(3S)-3-methylmorpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).