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

C26H26F2N6O2 — CID 118644356

IUPACN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[2,6-difluoro-4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccn3ncc(-c4c(F)cc(CO)cc4F)c3n2)C1
InChIInChI=1S/C26H26F2N6O2/c1-14-6-16(10-17(29)7-14)18-2-4-30-12-23(18)33-26(36)22-3-5-34-25(32-22)19(11-31-34)24-20(27)8-15(13-35)9-21(24)28/h2-5,8-9,11-12,14,16-17,35H,6-7,10,13,29H2,1H3,(H,33,36)/t14-,16+,17-/m0/s1
InChIKeyKKZJPGSKELAHND-UAGQMJEPSA-N
MW492.53 g/mol
LogP4.05
Rot. Bonds5

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

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[2,6-difluoro-4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 118644356) 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-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID118644356
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-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccn3ncc(-c4c(F)cc(CO)cc4F)c3n2)C1
InChIInChI=1S/C26H26F2N6O2/c1-14-6-16(10-17(29)7-14)18-2-4-30-12-23(18)33-26(36)22-3-5-34-25(32-22)19(11-31-34)24-20(27)8-15(13-35)9-21(24)28/h2-5,8-9,11-12,14,16-17,35H,6-7,10,13,29H2,1H3,(H,33,36)/t14-,16+,17-/m0/s1
InChIKeyKKZJPGSKELAHND-UAGQMJEPSA-N
XLogP4.05
TPSA118.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[2,6-difluoro-4-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 118644356) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[2,6-difluoro-4-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccn3ncc(-c4c(F)cc(CO)cc4F)c3n2)C1.
What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[2,6-difluoro-4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is KKZJPGSKELAHND-UAGQMJEPSA-N. The full InChI is InChI=1S/C26H26F2N6O2/c1-14-6-16(10-17(29)7-14)18-2-4-30-12-23(18)33-26(36)22-3-5-34-25(32-22)19(11-31-34)24-20(27)8-15(13-35)9-21(24)28/h2-5,8-9,11-12,14,16-17,35H,6-7,10,13,29H2,1H3,(H,33,36)/t14-,16+,17-/m0/s1.
What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[2,6-difluoro-4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[2,6-difluoro-4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 492.53 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 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-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 118644356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).