(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C26H29ClN4O3 — CID 71576406

IUPAC(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(C)c(C)n2Cc2cn[nH]c2)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H29ClN4O3/c1-14-16(3)31(13-17-11-28-29-12-17)24-20(14)22(18-7-9-19(27)10-8-18)21(15(2)30-24)23(25(32)33)34-26(4,5)6/h7-12,23H,13H2,1-6H3,(H,28,29)(H,32,33)/t23-/m0/s1
InChIKeyBFPBOTMEZKYKHU-QHCPKHFHSA-N
MW481.00 g/mol
LogP5.99
Rot. Bonds6

About (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71576406) has the molecular formula C26H29ClN4O3 and a molecular weight of 481.00 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71576406
Molecular FormulaC26H29ClN4O3
Molecular Weight481.00 g/mol
Exact Mass480.19
IUPAC Name(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(C)c(C)n2Cc2cn[nH]c2)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H29ClN4O3/c1-14-16(3)31(13-17-11-28-29-12-17)24-20(14)22(18-7-9-19(27)10-8-18)21(15(2)30-24)23(25(32)33)34-26(4,5)6/h7-12,23H,13H2,1-6H3,(H,28,29)(H,32,33)/t23-/m0/s1
InChIKeyBFPBOTMEZKYKHU-QHCPKHFHSA-N
XLogP5.99
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.00
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

Pirmitegravir
CID 142435949
2-Tert-butoxy-2-[1-[(4-chloro-3-fluoro-phenyl)methyl]-6-methyl-4-(p-tolyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71209010
(2S)-2-tert-butoxy-2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71209203
(2S)-2-tert-butoxy-2-[4-(4-chloro-3-fluoro-phenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71209226
(2S)-2-tert-butoxy-2-[1-[(2-chloro-4-fluoro-phenyl)methyl]-4-(4-chlorophenyl)-6-methyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71209296
2-Tert-butoxy-2-[4-(4-chloro-2-methyl-phenyl)-1-[(4-fluorophenyl)methyl]-6-methyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71209430
2-Tert-butoxy-2-[4-(4-chloro-2-fluoro-phenyl)-1-[(4-fluorophenyl)methyl]-6-methyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71209435
2-Tert-butoxy-2-[1-[(4-chloro-2-fluoro-phenyl)methyl]-6-methyl-4-(p-tolyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71209470
2-Tert-butoxy-2-[4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,6-trimethyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71575976
(2S)-2-tert-butoxy-2-[4-(4-chlorophenyl)-1-(2-fluoroethyl)-2,3,6-trimethyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71576450
(2S)-2-tert-butoxy-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71576501
(2S)-2-tert-butoxy-2-[4-(4-chlorophenyl)-1-[(2-fluoro-4-pyridyl)methyl]-2,3,6-trimethyl-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 71576601

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71576406) is (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(c(C)c(C)n2Cc2cn[nH]c2)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is BFPBOTMEZKYKHU-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29ClN4O3/c1-14-16(3)31(13-17-11-28-29-12-17)24-20(14)22(18-7-9-19(27)10-8-18)21(15(2)30-24)23(25(32)33)34-26(4,5)6/h7-12,23H,13H2,1-6H3,(H,28,29)(H,32,33)/t23-/m0/s1.
What are the key properties of (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 481.00 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71576406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).