3-fluoro-N-[[1-(4-fluorophenyl)-4-hydroxycyclohexyl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

C28H27F2N5O2S2 — CID 59321437

IUPAC3-fluoro-N-[[1-(4-fluorophenyl)-4-hydroxycyclohexyl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESCc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5ccc(F)cc5)CCC(O)CC4)c3F)s2)c1
InChIInChI=1S/C28H27F2N5O2S2/c1-17-8-12-31-22(14-17)35-27-33-15-23(39-27)38-21-9-13-32-25(24(21)30)26(37)34-16-28(10-6-20(36)7-11-28)18-2-4-19(29)5-3-18/h2-5,8-9,12-15,20,36H,6-7,10-11,16H2,1H3,(H,34,37)(H,31,33,35)
InChIKeyPOPAQYDWUKOYPT-UHFFFAOYSA-N
MW567.69 g/mol
LogP6.02
Rot. Bonds8

About 3-fluoro-N-[[1-(4-fluorophenyl)-4-hydroxycyclohexyl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

3-fluoro-N-[[1-(4-fluorophenyl)-4-hydroxycyclohexyl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (PubChem CID 59321437) has the molecular formula C28H27F2N5O2S2 and a molecular weight of 567.69 g/mol. Its IUPAC name is 3-fluoro-N-[[1-(4-fluorophenyl)-4-hydroxycyclohexyl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[[1-(4-fluorophenyl)-4-hydroxycyclohexyl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
PubChem CID59321437
Molecular FormulaC28H27F2N5O2S2
Molecular Weight567.69 g/mol
Exact Mass567.16
IUPAC Name3-fluoro-N-[[1-(4-fluorophenyl)-4-hydroxycyclohexyl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESCc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5ccc(F)cc5)CCC(O)CC4)c3F)s2)c1
InChIInChI=1S/C28H27F2N5O2S2/c1-17-8-12-31-22(14-17)35-27-33-15-23(39-27)38-21-9-13-32-25(24(21)30)26(37)34-16-28(10-6-20(36)7-11-28)18-2-4-19(29)5-3-18/h2-5,8-9,12-15,20,36H,6-7,10-11,16H2,1H3,(H,34,37)(H,31,33,35)
InChIKeyPOPAQYDWUKOYPT-UHFFFAOYSA-N
XLogP6.02
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[1-(4-fluorophenyl)-4-hydroxycyclohexyl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The IUPAC name of 3-fluoro-N-[[1-(4-fluorophenyl)-4-hydroxycyclohexyl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 59321437) is 3-fluoro-N-[[1-(4-fluorophenyl)-4-hydroxycyclohexyl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-fluoro-N-[[1-(4-fluorophenyl)-4-hydroxycyclohexyl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The canonical SMILES for 3-fluoro-N-[[1-(4-fluorophenyl)-4-hydroxycyclohexyl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is Cc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5ccc(F)cc5)CCC(O)CC4)c3F)s2)c1.
What is the InChIKey of 3-fluoro-N-[[1-(4-fluorophenyl)-4-hydroxycyclohexyl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The InChIKey is POPAQYDWUKOYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O2S2/c1-17-8-12-31-22(14-17)35-27-33-15-23(39-27)38-21-9-13-32-25(24(21)30)26(37)34-16-28(10-6-20(36)7-11-28)18-2-4-19(29)5-3-18/h2-5,8-9,12-15,20,36H,6-7,10-11,16H2,1H3,(H,34,37)(H,31,33,35).
What are the key properties of 3-fluoro-N-[[1-(4-fluorophenyl)-4-hydroxycyclohexyl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
3-fluoro-N-[[1-(4-fluorophenyl)-4-hydroxycyclohexyl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide has a molecular weight of 567.69 g/mol, XLogP of 6.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[1-(4-fluorophenyl)-4-hydroxycyclohexyl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 59321437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).