(2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide

C25H22BrF4N7O2 — CID 166518140

IUPAC(2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide
SMILESCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@](C)(F)CN1C(=O)Cn1c2ccc(C(F)(F)F)cc2c2c(N)ncnc21
InChIInChI=1S/C25H22BrF4N7O2/c1-12-3-6-17(26)34-21(12)35-23(39)16-8-24(2,27)10-37(16)18(38)9-36-15-5-4-13(25(28,29)30)7-14(15)19-20(31)32-11-33-22(19)36/h3-7,11,16H,8-10H2,1-2H3,(H2,31,32,33)(H,34,35,39)/t16-,24+/m0/s1
InChIKeyQMOGELVEDHGWHC-UPCLLVRISA-N
MW608.39 g/mol
LogP4.62
Rot. Bonds4

About (2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide

(2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide (PubChem CID 166518140) has the molecular formula C25H22BrF4N7O2 and a molecular weight of 608.39 g/mol. Its IUPAC name is (2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide
PubChem CID166518140
Molecular FormulaC25H22BrF4N7O2
Molecular Weight608.39 g/mol
Exact Mass607.10
IUPAC Name(2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide
SMILESCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@](C)(F)CN1C(=O)Cn1c2ccc(C(F)(F)F)cc2c2c(N)ncnc21
InChIInChI=1S/C25H22BrF4N7O2/c1-12-3-6-17(26)34-21(12)35-23(39)16-8-24(2,27)10-37(16)18(38)9-36-15-5-4-13(25(28,29)30)7-14(15)19-20(31)32-11-33-22(19)36/h3-7,11,16H,8-10H2,1-2H3,(H2,31,32,33)(H,34,35,39)/t16-,24+/m0/s1
InChIKeyQMOGELVEDHGWHC-UPCLLVRISA-N
XLogP4.62
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.39
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide (CID 166518140) is (2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide is Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@](C)(F)CN1C(=O)Cn1c2ccc(C(F)(F)F)cc2c2c(N)ncnc21.
What is the InChIKey of (2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide?
The InChIKey is QMOGELVEDHGWHC-UPCLLVRISA-N. The full InChI is InChI=1S/C25H22BrF4N7O2/c1-12-3-6-17(26)34-21(12)35-23(39)16-8-24(2,27)10-37(16)18(38)9-36-15-5-4-13(25(28,29)30)7-14(15)19-20(31)32-11-33-22(19)36/h3-7,11,16H,8-10H2,1-2H3,(H2,31,32,33)(H,34,35,39)/t16-,24+/m0/s1.
What are the key properties of (2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide has a molecular weight of 608.39 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 166518140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).