cis-(1S,4S)-4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]-2,2-dimethylcyclohexane-1-carboxylic acid

C26H30F2N4O3S — CID 90092573

IUPACcis-(1S,4S)-4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]-2,2-dimethylcyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2cnc(C(C)(O)[C@H]3CC[C@H](C(=O)O)C(C)(C)C3)s2)c1
InChIInChI=1S/C26H30F2N4O3S/c1-14-9-18(31-21(10-14)32-20-11-15(22(27)28)7-8-29-20)19-13-30-24(36-19)26(4,35)16-5-6-17(23(33)34)25(2,3)12-16/h7-11,13,16-17,22,35H,5-6,12H2,1-4H3,(H,33,34)(H,29,31,32)/t16-,17+,26?/m0/s1
InChIKeyMWQYHPHCWXNVIN-NOVWKWNWSA-N
MW516.61 g/mol
LogP6.32
Rot. Bonds7

About cis-(1S,4S)-4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]-2,2-dimethylcyclohexane-1-carboxylic acid

cis-(1S,4S)-4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]-2,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 90092573) has the molecular formula C26H30F2N4O3S and a molecular weight of 516.61 g/mol. Its IUPAC name is cis-(1S,4S)-4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]-2,2-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,4S)-4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]-2,2-dimethylcyclohexane-1-carboxylic acid
PubChem CID90092573
Molecular FormulaC26H30F2N4O3S
Molecular Weight516.61 g/mol
Exact Mass516.20
IUPAC Namecis-(1S,4S)-4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]-2,2-dimethylcyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2cnc(C(C)(O)[C@H]3CC[C@H](C(=O)O)C(C)(C)C3)s2)c1
InChIInChI=1S/C26H30F2N4O3S/c1-14-9-18(31-21(10-14)32-20-11-15(22(27)28)7-8-29-20)19-13-30-24(36-19)26(4,35)16-5-6-17(23(33)34)25(2,3)12-16/h7-11,13,16-17,22,35H,5-6,12H2,1-4H3,(H,33,34)(H,29,31,32)/t16-,17+,26?/m0/s1
InChIKeyMWQYHPHCWXNVIN-NOVWKWNWSA-N
XLogP6.32
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze cis-(1S,4S)-4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]-2,2-dimethylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,4S)-4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]-2,2-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,4S)-4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]-2,2-dimethylcyclohexane-1-carboxylic acid (CID 90092573) is cis-(1S,4S)-4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]-2,2-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,4S)-4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]-2,2-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,4S)-4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]-2,2-dimethylcyclohexane-1-carboxylic acid is Cc1cc(Nc2cc(C(F)F)ccn2)nc(-c2cnc(C(C)(O)[C@H]3CC[C@H](C(=O)O)C(C)(C)C3)s2)c1.
What is the InChIKey of cis-(1S,4S)-4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]-2,2-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is MWQYHPHCWXNVIN-NOVWKWNWSA-N. The full InChI is InChI=1S/C26H30F2N4O3S/c1-14-9-18(31-21(10-14)32-20-11-15(22(27)28)7-8-29-20)19-13-30-24(36-19)26(4,35)16-5-6-17(23(33)34)25(2,3)12-16/h7-11,13,16-17,22,35H,5-6,12H2,1-4H3,(H,33,34)(H,29,31,32)/t16-,17+,26?/m0/s1.
What are the key properties of cis-(1S,4S)-4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]-2,2-dimethylcyclohexane-1-carboxylic acid?
cis-(1S,4S)-4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]-2,2-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 516.61 g/mol, XLogP of 6.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,4S)-4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]-2,2-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 90092573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).