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

C25H28F2N4O3S — CID 90092572

IUPACcis-(1S,4S)-4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]-2,2-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C)C[C@@H](C(C)(O)c2ncc(-c3cccc(Nc4cc(C(F)F)ccn4)n3)s2)CC[C@@H]1C(=O)O
InChIInChI=1S/C25H28F2N4O3S/c1-24(2)12-15(7-8-16(24)22(32)33)25(3,34)23-29-13-18(35-23)17-5-4-6-19(30-17)31-20-11-14(21(26)27)9-10-28-20/h4-6,9-11,13,15-16,21,34H,7-8,12H2,1-3H3,(H,32,33)(H,28,30,31)/t15-,16+,25?/m0/s1
InChIKeySBMQWIMNHNXRBA-NYMNUTCMSA-N
MW502.59 g/mol
LogP6.02
Rot. Bonds7

About cis-(1S,4S)-4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-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]-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]-2,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 90092572) has the molecular formula C25H28F2N4O3S and a molecular weight of 502.59 g/mol. Its IUPAC name is cis-(1S,4S)-4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-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]-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]-2,2-dimethylcyclohexane-1-carboxylic acid
PubChem CID90092572
Molecular FormulaC25H28F2N4O3S
Molecular Weight502.59 g/mol
Exact Mass502.19
IUPAC Namecis-(1S,4S)-4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]-2,2-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C)C[C@@H](C(C)(O)c2ncc(-c3cccc(Nc4cc(C(F)F)ccn4)n3)s2)CC[C@@H]1C(=O)O
InChIInChI=1S/C25H28F2N4O3S/c1-24(2)12-15(7-8-16(24)22(32)33)25(3,34)23-29-13-18(35-23)17-5-4-6-19(30-17)31-20-11-14(21(26)27)9-10-28-20/h4-6,9-11,13,15-16,21,34H,7-8,12H2,1-3H3,(H,32,33)(H,28,30,31)/t15-,16+,25?/m0/s1
InChIKeySBMQWIMNHNXRBA-NYMNUTCMSA-N
XLogP6.02
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze cis-(1S,4S)-4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-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]-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]-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]-2,2-dimethylcyclohexane-1-carboxylic acid (CID 90092572) is cis-(1S,4S)-4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-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]-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]-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]-2,2-dimethylcyclohexane-1-carboxylic acid is CC1(C)C[C@@H](C(C)(O)c2ncc(-c3cccc(Nc4cc(C(F)F)ccn4)n3)s2)CC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,4S)-4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]-2,2-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is SBMQWIMNHNXRBA-NYMNUTCMSA-N. The full InChI is InChI=1S/C25H28F2N4O3S/c1-24(2)12-15(7-8-16(24)22(32)33)25(3,34)23-29-13-18(35-23)17-5-4-6-19(30-17)31-20-11-14(21(26)27)9-10-28-20/h4-6,9-11,13,15-16,21,34H,7-8,12H2,1-3H3,(H,32,33)(H,28,30,31)/t15-,16+,25?/m0/s1.
What are the key properties of cis-(1S,4S)-4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-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]-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]-2,2-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 502.59 g/mol, XLogP of 6.02, 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]-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]-2,2-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 90092572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).