6-[[(6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide

C22H22F3N7O — CID 129192518

IUPAC6-[[(6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide
SMILESNC(=O)c1cc(F)c(NC2[C@@H](N)CCCC2(F)F)nc1Nc1cccc(-c2ncccn2)c1
InChIInChI=1S/C22H22F3N7O/c23-15-11-14(18(27)33)20(32-21(15)31-17-16(26)6-2-7-22(17,24)25)30-13-5-1-4-12(10-13)19-28-8-3-9-29-19/h1,3-5,8-11,16-17H,2,6-7,26H2,(H2,27,33)(H2,30,31,32)/t16-,17?/m0/s1
InChIKeyDRJRXCLWEDTPBP-BHWOMJMDSA-N
MW457.46 g/mol
LogP3.45
Rot. Bonds6

About 6-[[(6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide

6-[[(6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide (PubChem CID 129192518) has the molecular formula C22H22F3N7O and a molecular weight of 457.46 g/mol. Its IUPAC name is 6-[[(6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[(6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide
PubChem CID129192518
Molecular FormulaC22H22F3N7O
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC Name6-[[(6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide
SMILESNC(=O)c1cc(F)c(NC2[C@@H](N)CCCC2(F)F)nc1Nc1cccc(-c2ncccn2)c1
InChIInChI=1S/C22H22F3N7O/c23-15-11-14(18(27)33)20(32-21(15)31-17-16(26)6-2-7-22(17,24)25)30-13-5-1-4-12(10-13)19-28-8-3-9-29-19/h1,3-5,8-11,16-17H,2,6-7,26H2,(H2,27,33)(H2,30,31,32)/t16-,17?/m0/s1
InChIKeyDRJRXCLWEDTPBP-BHWOMJMDSA-N
XLogP3.45
TPSA131.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide
CID 67776986
2-(3-chloroanilino)-6-[[(2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoropyridine-3-carboxamide
CID 129192978
6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide
CID 57335964
6-(4-aminobutan-2-ylamino)-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide
CID 67510408
6-[[(2R)-1-aminobutan-2-yl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide
CID 67509066
6-[[(1R)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-methylanilino)pyridine-3-carboxamide
CID 163538424
6-[[(2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-methylanilino)pyridine-3-carboxamide
CID 56599745
5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide
CID 67509443
2-[[(1R,2S)-2-methylcyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide
CID 143890414
6-[[(2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide
CID 129192227
6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-(3,5-difluoroanilino)-5-fluoropyridine-3-carboxamide
CID 67775148
[3-[[3-carbamoyl-6-[[2,2-difluoro-6-(methylamino)cyclohexyl]amino]-5-fluoro-2-pyridinyl]amino]phenyl]-(2-iminoethylideneamino)azanium
CID 163913054

Frequently Asked Questions

What is the IUPAC name of 6-[[(6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide?
The IUPAC name of 6-[[(6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide (CID 129192518) is 6-[[(6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide.
What is the SMILES notation for 6-[[(6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide?
The canonical SMILES for 6-[[(6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide is NC(=O)c1cc(F)c(NC2[C@@H](N)CCCC2(F)F)nc1Nc1cccc(-c2ncccn2)c1.
What is the InChIKey of 6-[[(6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide?
The InChIKey is DRJRXCLWEDTPBP-BHWOMJMDSA-N. The full InChI is InChI=1S/C22H22F3N7O/c23-15-11-14(18(27)33)20(32-21(15)31-17-16(26)6-2-7-22(17,24)25)30-13-5-1-4-12(10-13)19-28-8-3-9-29-19/h1,3-5,8-11,16-17H,2,6-7,26H2,(H2,27,33)(H2,30,31,32)/t16-,17?/m0/s1.
What are the key properties of 6-[[(6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide?
6-[[(6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide has a molecular weight of 457.46 g/mol, XLogP of 3.45, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide is sourced from PubChem (CID 129192518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).