4-(2,3-dichlorophenyl)-4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid

C28H25Cl2FN6O3S2 — CID 123274534

IUPAC4-(2,3-dichlorophenyl)-4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid
SMILESCc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5cccc(Cl)c5Cl)CCN(C(=O)O)CC4)c3F)s2)c1
InChIInChI=1S/C28H25Cl2FN6O3S2/c1-16-5-9-32-20(13-16)36-26-34-14-21(42-26)41-19-6-10-33-24(23(19)31)25(38)35-15-28(7-11-37(12-8-28)27(39)40)17-3-2-4-18(29)22(17)30/h2-6,9-10,13-14H,7-8,11-12,15H2,1H3,(H,35,38)(H,39,40)(H,32,34,36)
InChIKeyGVVZWFVYPKPWEF-UHFFFAOYSA-N
MW647.59 g/mol
LogP7.02
Rot. Bonds8

About 4-(2,3-dichlorophenyl)-4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid

4-(2,3-dichlorophenyl)-4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid (PubChem CID 123274534) has the molecular formula C28H25Cl2FN6O3S2 and a molecular weight of 647.59 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)-4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-dichlorophenyl)-4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid
PubChem CID123274534
Molecular FormulaC28H25Cl2FN6O3S2
Molecular Weight647.59 g/mol
Exact Mass646.08
IUPAC Name4-(2,3-dichlorophenyl)-4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid
SMILESCc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5cccc(Cl)c5Cl)CCN(C(=O)O)CC4)c3F)s2)c1
InChIInChI=1S/C28H25Cl2FN6O3S2/c1-16-5-9-32-20(13-16)36-26-34-14-21(42-26)41-19-6-10-33-24(23(19)31)25(38)35-15-28(7-11-37(12-8-28)27(39)40)17-3-2-4-18(29)22(17)30/h2-6,9-10,13-14H,7-8,11-12,15H2,1H3,(H,35,38)(H,39,40)(H,32,34,36)
InChIKeyGVVZWFVYPKPWEF-UHFFFAOYSA-N
XLogP7.02
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.59
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-(2,3-dichlorophenyl)-4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenyl)-4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-(2,3-dichlorophenyl)-4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid (CID 123274534) is 4-(2,3-dichlorophenyl)-4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(2,3-dichlorophenyl)-4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-(2,3-dichlorophenyl)-4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid is Cc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5cccc(Cl)c5Cl)CCN(C(=O)O)CC4)c3F)s2)c1.
What is the InChIKey of 4-(2,3-dichlorophenyl)-4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid?
The InChIKey is GVVZWFVYPKPWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2FN6O3S2/c1-16-5-9-32-20(13-16)36-26-34-14-21(42-26)41-19-6-10-33-24(23(19)31)25(38)35-15-28(7-11-37(12-8-28)27(39)40)17-3-2-4-18(29)22(17)30/h2-6,9-10,13-14H,7-8,11-12,15H2,1H3,(H,35,38)(H,39,40)(H,32,34,36).
What are the key properties of 4-(2,3-dichlorophenyl)-4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid?
4-(2,3-dichlorophenyl)-4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid has a molecular weight of 647.59 g/mol, XLogP of 7.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichlorophenyl)-4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 123274534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).