N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[3-(methylamino)propylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H35F2N9O3S — CID 129178250

IUPACN-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[3-(methylamino)propylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNCCCNC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(SC)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C29H35F2N9O3S/c1-32-9-3-10-33-19-7-13-38(14-8-19)25(41)18-39-17-23(36-28(42)22-16-35-40-12-4-11-34-27(22)40)26(37-39)21-15-20(44-2)5-6-24(21)43-29(30)31/h4-6,11-12,15-17,19,29,32-33H,3,7-10,13-14,18H2,1-2H3,(H,36,42)
InChIKeySYBJRHMEHKADPG-UHFFFAOYSA-N
MW627.72 g/mol
LogP3.36
Rot. Bonds13

About N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[3-(methylamino)propylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[3-(methylamino)propylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129178250) has the molecular formula C29H35F2N9O3S and a molecular weight of 627.72 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[3-(methylamino)propylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[3-(methylamino)propylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129178250
Molecular FormulaC29H35F2N9O3S
Molecular Weight627.72 g/mol
Exact Mass627.26
IUPAC NameN-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[3-(methylamino)propylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNCCCNC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(SC)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C29H35F2N9O3S/c1-32-9-3-10-33-19-7-13-38(14-8-19)25(41)18-39-17-23(36-28(42)22-16-35-40-12-4-11-34-27(22)40)26(37-39)21-15-20(44-2)5-6-24(21)43-29(30)31/h4-6,11-12,15-17,19,29,32-33H,3,7-10,13-14,18H2,1-2H3,(H,36,42)
InChIKeySYBJRHMEHKADPG-UHFFFAOYSA-N
XLogP3.36
TPSA130.71 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.72
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[3-(methylamino)propylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[3-(methylamino)propylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129178250) is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[3-(methylamino)propylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[3-(methylamino)propylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[3-(methylamino)propylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNCCCNC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(SC)ccc3OC(F)F)n2)CC1.
What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[3-(methylamino)propylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SYBJRHMEHKADPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N9O3S/c1-32-9-3-10-33-19-7-13-38(14-8-19)25(41)18-39-17-23(36-28(42)22-16-35-40-12-4-11-34-27(22)40)26(37-39)21-15-20(44-2)5-6-24(21)43-29(30)31/h4-6,11-12,15-17,19,29,32-33H,3,7-10,13-14,18H2,1-2H3,(H,36,42).
What are the key properties of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[3-(methylamino)propylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[3-(methylamino)propylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 627.72 g/mol, XLogP of 3.36, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[3-(methylamino)propylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129178250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).