ethyl (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate

C26H35ClF2N4O2 — CID 142383728

IUPACethyl (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate
SMILESCCOC(=O)C[C@@H](C)c1cnc(N(CC(C)C)C2CCC(F)(F)CC2)c(Nc2ccc(Cl)cn2)c1
InChIInChI=1S/C26H35ClF2N4O2/c1-5-35-24(34)12-18(4)19-13-22(32-23-7-6-20(27)15-30-23)25(31-14-19)33(16-17(2)3)21-8-10-26(28,29)11-9-21/h6-7,13-15,17-18,21H,5,8-12,16H2,1-4H3,(H,30,32)/t18-/m1/s1
InChIKeySJEZFADZGLYKSJ-GOSISDBHSA-N
MW509.04 g/mol
LogP6.97
Rot. Bonds10

About ethyl (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate

ethyl (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate (PubChem CID 142383728) has the molecular formula C26H35ClF2N4O2 and a molecular weight of 509.04 g/mol. Its IUPAC name is ethyl (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate
PubChem CID142383728
Molecular FormulaC26H35ClF2N4O2
Molecular Weight509.04 g/mol
Exact Mass508.24
IUPAC Nameethyl (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate
SMILESCCOC(=O)C[C@@H](C)c1cnc(N(CC(C)C)C2CCC(F)(F)CC2)c(Nc2ccc(Cl)cn2)c1
InChIInChI=1S/C26H35ClF2N4O2/c1-5-35-24(34)12-18(4)19-13-22(32-23-7-6-20(27)15-30-23)25(31-14-19)33(16-17(2)3)21-8-10-26(28,29)11-9-21/h6-7,13-15,17-18,21H,5,8-12,16H2,1-4H3,(H,30,32)/t18-/m1/s1
InChIKeySJEZFADZGLYKSJ-GOSISDBHSA-N
XLogP6.97
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.04
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 1-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]piperidine-4-carboxylate
CID 2811591
Ethyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 42599694
Methyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 42599931
Ethyl 3-[6-[[5-carbamoyl-4-(2-chloroanilino)-2-pyridinyl]amino]-3-pyridinyl]propanoate
CID 172455292
Methyl 4-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-(pyridin-3-ylmethyl)amino]cyclohexane-1-carboxylate
CID 21080607
Ethyl(5-chloro-2-{[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-3-fluoro-4-pyridinyl)acetate
CID 23000570
Ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(5-fluoro-2-pyridinyl)imino]propanoate
CID 54546627
Tert-butyl 3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoate
CID 58127091
(4-{4-[6-(2-Methyl-6-trifluoromethyl-pyridin-3-ylamino)-pyridin-3-yl]-phenyl}-cyclohexyl)-acetic acid methyl ester
CID 66615758
Methyl 2-[4-[4-[5-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]phenyl]cyclohexyl]acetate
CID 66615769
(4-{4-[5-(6-Trifluoromethyl-pyridin-3-ylamino)-pyrazin-2-yl]-phenyl}-cyclohexyl)-acetic acid methyl ester
CID 66615921
1-N-[5-chloro-4-[6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
CID 67644406

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate?
The IUPAC name of ethyl (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate (CID 142383728) is ethyl (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate.
What is the SMILES notation for ethyl (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate?
The canonical SMILES for ethyl (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate is CCOC(=O)C[C@@H](C)c1cnc(N(CC(C)C)C2CCC(F)(F)CC2)c(Nc2ccc(Cl)cn2)c1.
What is the InChIKey of ethyl (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate?
The InChIKey is SJEZFADZGLYKSJ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H35ClF2N4O2/c1-5-35-24(34)12-18(4)19-13-22(32-23-7-6-20(27)15-30-23)25(31-14-19)33(16-17(2)3)21-8-10-26(28,29)11-9-21/h6-7,13-15,17-18,21H,5,8-12,16H2,1-4H3,(H,30,32)/t18-/m1/s1.
What are the key properties of ethyl (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate?
ethyl (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate has a molecular weight of 509.04 g/mol, XLogP of 6.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate is sourced from PubChem (CID 142383728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).