2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide

C24H24F2N4O3 — CID 66554861

IUPAC2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccnc(-c3c(F)cccc3F)n2)C[C@@H](O)[C@]1(C)O
InChIInChI=1S/C24H24F2N4O3/c1-13-10-14(11-20(31)24(13,2)33)15-6-8-27-12-19(15)30-23(32)18-7-9-28-22(29-18)21-16(25)4-3-5-17(21)26/h3-9,12-14,20,31,33H,10-11H2,1-2H3,(H,30,32)/t13-,14+,20+,24+/m0/s1
InChIKeyGOFOMUKPTQCOQX-FTMGGNRSSA-N
MW454.48 g/mol
LogP3.69
Rot. Bonds4

About 2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide

2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide (PubChem CID 66554861) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide
PubChem CID66554861
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC Name2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccnc(-c3c(F)cccc3F)n2)C[C@@H](O)[C@]1(C)O
InChIInChI=1S/C24H24F2N4O3/c1-13-10-14(11-20(31)24(13,2)33)15-6-8-27-12-19(15)30-23(32)18-7-9-28-22(29-18)21-16(25)4-3-5-17(21)26/h3-9,12-14,20,31,33H,10-11H2,1-2H3,(H,30,32)/t13-,14+,20+,24+/m0/s1
InChIKeyGOFOMUKPTQCOQX-FTMGGNRSSA-N
XLogP3.69
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide (CID 66554861) is 2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide is C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccnc(-c3c(F)cccc3F)n2)C[C@@H](O)[C@]1(C)O.
What is the InChIKey of 2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide?
The InChIKey is GOFOMUKPTQCOQX-FTMGGNRSSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c1-13-10-14(11-20(31)24(13,2)33)15-6-8-27-12-19(15)30-23(32)18-7-9-28-22(29-18)21-16(25)4-3-5-17(21)26/h3-9,12-14,20,31,33H,10-11H2,1-2H3,(H,30,32)/t13-,14+,20+,24+/m0/s1.
What are the key properties of 2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide?
2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide has a molecular weight of 454.48 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 66554861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).