N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

C26H26F2N6O2 — CID 118644461

IUPACN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1cc(F)c(-c2cnn3ccc(C(=O)Nc4cnccc4[C@@H]4C[C@H](C)C[C@H](N)C4)nc23)c(F)c1
InChIInChI=1S/C26H26F2N6O2/c1-14-7-15(9-16(29)8-14)18-3-5-30-13-23(18)33-26(35)22-4-6-34-25(32-22)19(12-31-34)24-20(27)10-17(36-2)11-21(24)28/h3-6,10-16H,7-9,29H2,1-2H3,(H,33,35)/t14-,15+,16-/m0/s1
InChIKeyJSSSDQTWKGESNG-XHSDSOJGSA-N
MW492.53 g/mol
LogP4.56
Rot. Bonds5

About N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 118644461) has the molecular formula C26H26F2N6O2 and a molecular weight of 492.53 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID118644461
Molecular FormulaC26H26F2N6O2
Molecular Weight492.53 g/mol
Exact Mass492.21
IUPAC NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1cc(F)c(-c2cnn3ccc(C(=O)Nc4cnccc4[C@@H]4C[C@H](C)C[C@H](N)C4)nc23)c(F)c1
InChIInChI=1S/C26H26F2N6O2/c1-14-7-15(9-16(29)8-14)18-3-5-30-13-23(18)33-26(35)22-4-6-34-25(32-22)19(12-31-34)24-20(27)10-17(36-2)11-21(24)28/h3-6,10-16H,7-9,29H2,1-2H3,(H,33,35)/t14-,15+,16-/m0/s1
InChIKeyJSSSDQTWKGESNG-XHSDSOJGSA-N
XLogP4.56
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 118644461) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is COc1cc(F)c(-c2cnn3ccc(C(=O)Nc4cnccc4[C@@H]4C[C@H](C)C[C@H](N)C4)nc23)c(F)c1.
What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is JSSSDQTWKGESNG-XHSDSOJGSA-N. The full InChI is InChI=1S/C26H26F2N6O2/c1-14-7-15(9-16(29)8-14)18-3-5-30-13-23(18)33-26(35)22-4-6-34-25(32-22)19(12-31-34)24-20(27)10-17(36-2)11-21(24)28/h3-6,10-16H,7-9,29H2,1-2H3,(H,33,35)/t14-,15+,16-/m0/s1.
What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 492.53 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 118644461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).