N-[3-[1-[(6-chloro-3-pyridinyl)sulfinyl]piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H25ClN8O2S — CID 90275617

IUPACN-[3-[1-[(6-chloro-3-pyridinyl)sulfinyl]piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(C3CCN(S(=O)c4ccc(Cl)nc4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C27H25ClN8O2S/c1-18-3-5-20(6-4-18)36-25(32-27(37)22-17-31-35-12-2-11-29-26(22)35)15-23(33-36)19-9-13-34(14-10-19)39(38)21-7-8-24(28)30-16-21/h2-8,11-12,15-17,19H,9-10,13-14H2,1H3,(H,32,37)
InChIKeyQHKFORVSCAOXBE-UHFFFAOYSA-N
MW561.07 g/mol
LogP4.43
Rot. Bonds6

About N-[3-[1-[(6-chloro-3-pyridinyl)sulfinyl]piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[1-[(6-chloro-3-pyridinyl)sulfinyl]piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90275617) has the molecular formula C27H25ClN8O2S and a molecular weight of 561.07 g/mol. Its IUPAC name is N-[3-[1-[(6-chloro-3-pyridinyl)sulfinyl]piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[(6-chloro-3-pyridinyl)sulfinyl]piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90275617
Molecular FormulaC27H25ClN8O2S
Molecular Weight561.07 g/mol
Exact Mass560.15
IUPAC NameN-[3-[1-[(6-chloro-3-pyridinyl)sulfinyl]piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(C3CCN(S(=O)c4ccc(Cl)nc4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C27H25ClN8O2S/c1-18-3-5-20(6-4-18)36-25(32-27(37)22-17-31-35-12-2-11-29-26(22)35)15-23(33-36)19-9-13-34(14-10-19)39(38)21-7-8-24(28)30-16-21/h2-8,11-12,15-17,19H,9-10,13-14H2,1H3,(H,32,37)
InChIKeyQHKFORVSCAOXBE-UHFFFAOYSA-N
XLogP4.43
TPSA110.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.07
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(6-chloro-3-pyridinyl)sulfinyl]piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[1-[(6-chloro-3-pyridinyl)sulfinyl]piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90275617) is N-[3-[1-[(6-chloro-3-pyridinyl)sulfinyl]piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[1-[(6-chloro-3-pyridinyl)sulfinyl]piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[1-[(6-chloro-3-pyridinyl)sulfinyl]piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-n2nc(C3CCN(S(=O)c4ccc(Cl)nc4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1.
What is the InChIKey of N-[3-[1-[(6-chloro-3-pyridinyl)sulfinyl]piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QHKFORVSCAOXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN8O2S/c1-18-3-5-20(6-4-18)36-25(32-27(37)22-17-31-35-12-2-11-29-26(22)35)15-23(33-36)19-9-13-34(14-10-19)39(38)21-7-8-24(28)30-16-21/h2-8,11-12,15-17,19H,9-10,13-14H2,1H3,(H,32,37).
What are the key properties of N-[3-[1-[(6-chloro-3-pyridinyl)sulfinyl]piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[1-[(6-chloro-3-pyridinyl)sulfinyl]piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 561.07 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(6-chloro-3-pyridinyl)sulfinyl]piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90275617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).