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

C28H31ClF2N8O3 — CID 118523013

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(ethylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCNC(=O)CCCN1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C28H31ClF2N8O3/c1-2-32-24(40)5-3-11-37-13-8-19(9-14-37)39-17-22(35-27(41)21-16-34-38-12-4-10-33-26(21)38)25(36-39)20-15-18(29)6-7-23(20)42-28(30)31/h4,6-7,10,12,15-17,19,28H,2-3,5,8-9,11,13-14H2,1H3,(H,32,40)(H,35,41)
InChIKeySRNCIGCIBSHWSA-UHFFFAOYSA-N
MW601.06 g/mol
LogP4.65
Rot. Bonds11

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(ethylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(ethylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118523013) has the molecular formula C28H31ClF2N8O3 and a molecular weight of 601.06 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(ethylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(ethylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118523013
Molecular FormulaC28H31ClF2N8O3
Molecular Weight601.06 g/mol
Exact Mass600.22
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(ethylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCNC(=O)CCCN1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C28H31ClF2N8O3/c1-2-32-24(40)5-3-11-37-13-8-19(9-14-37)39-17-22(35-27(41)21-16-34-38-12-4-10-33-26(21)38)25(36-39)20-15-18(29)6-7-23(20)42-28(30)31/h4,6-7,10,12,15-17,19,28H,2-3,5,8-9,11,13-14H2,1H3,(H,32,40)(H,35,41)
InChIKeySRNCIGCIBSHWSA-UHFFFAOYSA-N
XLogP4.65
TPSA118.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.06
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(ethylamino)-4-oxobutyl]piperidin-4-yl]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 N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(ethylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(ethylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118523013) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(ethylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(ethylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(ethylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCNC(=O)CCCN1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(ethylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SRNCIGCIBSHWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF2N8O3/c1-2-32-24(40)5-3-11-37-13-8-19(9-14-37)39-17-22(35-27(41)21-16-34-38-12-4-10-33-26(21)38)25(36-39)20-15-18(29)6-7-23(20)42-28(30)31/h4,6-7,10,12,15-17,19,28H,2-3,5,8-9,11,13-14H2,1H3,(H,32,40)(H,35,41).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(ethylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(ethylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 601.06 g/mol, XLogP of 4.65, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(ethylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118523013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).