(3S)-2-tert-butyl-4-[5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]pyridine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid

C31H37F2N5O4 — CID 155344902

IUPAC(3S)-2-tert-butyl-4-[5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]pyridine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid
SMILESCc1ccnc(C(C)C)c1Nc1nc(-c2c(O)cccc2F)c(F)cc1C(=O)N1CCN(C(=O)O)C(C(C)(C)C)[C@@H]1C
InChIInChI=1S/C31H37F2N5O4/c1-16(2)24-25(17(3)11-12-34-24)35-28-19(15-21(33)26(36-28)23-20(32)9-8-10-22(23)39)29(40)37-13-14-38(30(41)42)27(18(37)4)31(5,6)7/h8-12,15-16,18,27,39H,13-14H2,1-7H3,(H,35,36)(H,41,42)/t18-,27?/m0/s1
InChIKeyMEUBKADHQTWZQT-HSYKDVHTSA-N
MW581.66 g/mol
LogP6.54
Rot. Bonds5

About (3S)-2-tert-butyl-4-[5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]pyridine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid

(3S)-2-tert-butyl-4-[5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]pyridine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 155344902) has the molecular formula C31H37F2N5O4 and a molecular weight of 581.66 g/mol. Its IUPAC name is (3S)-2-tert-butyl-4-[5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]pyridine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-tert-butyl-4-[5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]pyridine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid
PubChem CID155344902
Molecular FormulaC31H37F2N5O4
Molecular Weight581.66 g/mol
Exact Mass581.28
IUPAC Name(3S)-2-tert-butyl-4-[5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]pyridine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid
SMILESCc1ccnc(C(C)C)c1Nc1nc(-c2c(O)cccc2F)c(F)cc1C(=O)N1CCN(C(=O)O)C(C(C)(C)C)[C@@H]1C
InChIInChI=1S/C31H37F2N5O4/c1-16(2)24-25(17(3)11-12-34-24)35-28-19(15-21(33)26(36-28)23-20(32)9-8-10-22(23)39)29(40)37-13-14-38(30(41)42)27(18(37)4)31(5,6)7/h8-12,15-16,18,27,39H,13-14H2,1-7H3,(H,35,36)(H,41,42)/t18-,27?/m0/s1
InChIKeyMEUBKADHQTWZQT-HSYKDVHTSA-N
XLogP6.54
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.66
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-2-tert-butyl-4-[5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]pyridine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168820358
3-[6-chloro-5-fluoro-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-2-nitro-3-oxopropanoic acid
CID 172702368
4-[1-[2-(difluoromethyl)-4-methyl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 175118356
6-chloro-4-[(2S,3S)-2,3-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 164711252
bis(6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one);methane
CID 158209799
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235499
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 167218117
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-8-azaspiro[4.5]dec-2-en-8-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 155344879
methyl 5-chloro-6-(2-fluoro-6-methoxyphenyl)-2-[[4-methyl-2-(2-propan-2-ylphenyl)-3-pyridinyl]amino]pyridine-3-carboxylate;methyl 5-chloro-6-(2-fluoro-6-methoxyphenyl)-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]pyridine-3-carboxylate
CID 175844267
1-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-2-imino-14-methyl-9-thia-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one
CID 167104787
4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 146235742
1-[(2R,6R)-2,6-dimethyl-1-prop-2-enoylpiperidin-4-yl]-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione
CID 167318136

Frequently Asked Questions

What is the IUPAC name of (3S)-2-tert-butyl-4-[5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]pyridine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-2-tert-butyl-4-[5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]pyridine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid (CID 155344902) is (3S)-2-tert-butyl-4-[5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]pyridine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-2-tert-butyl-4-[5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]pyridine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-2-tert-butyl-4-[5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]pyridine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid is Cc1ccnc(C(C)C)c1Nc1nc(-c2c(O)cccc2F)c(F)cc1C(=O)N1CCN(C(=O)O)C(C(C)(C)C)[C@@H]1C.
What is the InChIKey of (3S)-2-tert-butyl-4-[5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]pyridine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is MEUBKADHQTWZQT-HSYKDVHTSA-N. The full InChI is InChI=1S/C31H37F2N5O4/c1-16(2)24-25(17(3)11-12-34-24)35-28-19(15-21(33)26(36-28)23-20(32)9-8-10-22(23)39)29(40)37-13-14-38(30(41)42)27(18(37)4)31(5,6)7/h8-12,15-16,18,27,39H,13-14H2,1-7H3,(H,35,36)(H,41,42)/t18-,27?/m0/s1.
What are the key properties of (3S)-2-tert-butyl-4-[5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]pyridine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid?
(3S)-2-tert-butyl-4-[5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]pyridine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 581.66 g/mol, XLogP of 6.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-tert-butyl-4-[5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]pyridine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 155344902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).