2-[(3S)-6-fluoro-3-[methyl-(5-phenylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C25H23FN4O2 — CID 53468439

IUPAC2-[(3S)-6-fluoro-3-[methyl-(5-phenylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(c1ncc(-c2ccccc2)cn1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C25H23FN4O2/c1-29(25-27-13-17(14-28-25)16-5-3-2-4-6-16)19-8-10-23-21(12-19)20-11-18(26)7-9-22(20)30(23)15-24(31)32/h2-7,9,11,13-14,19H,8,10,12,15H2,1H3,(H,31,32)/t19-/m0/s1
InChIKeyQOWLXWDDDPDTQD-IBGZPJMESA-N
MW430.48 g/mol
LogP4.32
Rot. Bonds5

About 2-[(3S)-6-fluoro-3-[methyl-(5-phenylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[(3S)-6-fluoro-3-[methyl-(5-phenylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 53468439) has the molecular formula C25H23FN4O2 and a molecular weight of 430.48 g/mol. Its IUPAC name is 2-[(3S)-6-fluoro-3-[methyl-(5-phenylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-fluoro-3-[methyl-(5-phenylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID53468439
Molecular FormulaC25H23FN4O2
Molecular Weight430.48 g/mol
Exact Mass430.18
IUPAC Name2-[(3S)-6-fluoro-3-[methyl-(5-phenylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(c1ncc(-c2ccccc2)cn1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C25H23FN4O2/c1-29(25-27-13-17(14-28-25)16-5-3-2-4-6-16)19-8-10-23-21(12-19)20-11-18(26)7-9-22(20)30(23)15-24(31)32/h2-7,9,11,13-14,19H,8,10,12,15H2,1H3,(H,31,32)/t19-/m0/s1
InChIKeyQOWLXWDDDPDTQD-IBGZPJMESA-N
XLogP4.32
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(4-(3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)-1H-indol-6-yl)piperidin-1-yl)ethanol
CID 44564995
2-(4-(2-(4-fluorophenyl)-3-(pyrimidin-4-yl)-1H-indol-6-yl)piperidin-1-yl)ethanol
CID 44565045
1-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(pyrimidin-5-yl)-1H-indole
CID 52942395
(3-Imidazol-1-ylmethyl-indol-1-yl)-acetic acid
CID 13594154
4-(1-(2-methoxyethyl)-1H-indol-3-yl)-N-phenylpyrimidin-2-amine
CID 44445991
5-(biphenyl-4-yl)-4-(1-methyl-1H-indol-3-yl)pyrimidin-2-amine
CID 45268325
2-[(6R)-6-[(4-fluorophenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]acetic acid
CID 45270148
2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrazino[2,3-b]indol-5-yl]acetic acid
CID 45272704
2-[4-[4-[[7-[(3,5-Difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid
CID 46227277
N-[4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-ynamide
CID 168275771
N-[4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 168290450
2-(2-((4-cyclohexylbenzyl)amino)-6-((4-fluorophenyl)amino)-9H-purin-9-yl)acetic acid
CID 53325721

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-fluoro-3-[methyl-(5-phenylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-fluoro-3-[methyl-(5-phenylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 53468439) is 2-[(3S)-6-fluoro-3-[methyl-(5-phenylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-fluoro-3-[methyl-(5-phenylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-fluoro-3-[methyl-(5-phenylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is CN(c1ncc(-c2ccccc2)cn1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1.
What is the InChIKey of 2-[(3S)-6-fluoro-3-[methyl-(5-phenylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is QOWLXWDDDPDTQD-IBGZPJMESA-N. The full InChI is InChI=1S/C25H23FN4O2/c1-29(25-27-13-17(14-28-25)16-5-3-2-4-6-16)19-8-10-23-21(12-19)20-11-18(26)7-9-22(20)30(23)15-24(31)32/h2-7,9,11,13-14,19H,8,10,12,15H2,1H3,(H,31,32)/t19-/m0/s1.
What are the key properties of 2-[(3S)-6-fluoro-3-[methyl-(5-phenylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[(3S)-6-fluoro-3-[methyl-(5-phenylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 430.48 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-fluoro-3-[methyl-(5-phenylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 53468439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).