(2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C25H22ClF4N7O2 — CID 166518094

IUPAC(2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCc1ccc(Cl)nc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1c2ncnc(N)c2c2cc(C(F)(F)F)cc(C)c21
InChIInChI=1S/C25H22ClF4N7O2/c1-11-3-4-17(26)34-22(11)35-24(39)16-7-14(27)8-36(16)18(38)9-37-20-12(2)5-13(25(28,29)30)6-15(20)19-21(31)32-10-33-23(19)37/h3-6,10,14,16H,7-9H2,1-2H3,(H2,31,32,33)(H,34,35,39)/t14-,16+/m1/s1
InChIKeyQNCBFEVTPDQBMK-ZBFHGGJFSA-N
MW563.94 g/mol
LogP4.43
Rot. Bonds4

About (2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 166518094) has the molecular formula C25H22ClF4N7O2 and a molecular weight of 563.94 g/mol. Its IUPAC name is (2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID166518094
Molecular FormulaC25H22ClF4N7O2
Molecular Weight563.94 g/mol
Exact Mass563.15
IUPAC Name(2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCc1ccc(Cl)nc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1c2ncnc(N)c2c2cc(C(F)(F)F)cc(C)c21
InChIInChI=1S/C25H22ClF4N7O2/c1-11-3-4-17(26)34-22(11)35-24(39)16-7-14(27)8-36(16)18(38)9-37-20-12(2)5-13(25(28,29)30)6-15(20)19-21(31)32-10-33-23(19)37/h3-6,10,14,16H,7-9H2,1-2H3,(H2,31,32,33)(H,34,35,39)/t14-,16+/m1/s1
InChIKeyQNCBFEVTPDQBMK-ZBFHGGJFSA-N
XLogP4.43
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.94
LogP ≤ 54.43
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-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 166518094) is (2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is Cc1ccc(Cl)nc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1c2ncnc(N)c2c2cc(C(F)(F)F)cc(C)c21.
What is the InChIKey of (2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is QNCBFEVTPDQBMK-ZBFHGGJFSA-N. The full InChI is InChI=1S/C25H22ClF4N7O2/c1-11-3-4-17(26)34-22(11)35-24(39)16-7-14(27)8-36(16)18(38)9-37-20-12(2)5-13(25(28,29)30)6-15(20)19-21(31)32-10-33-23(19)37/h3-6,10,14,16H,7-9H2,1-2H3,(H2,31,32,33)(H,34,35,39)/t14-,16+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 563.94 g/mol, XLogP of 4.43, 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-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 166518094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).