(2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C22H21ClF4N6O — CID 59422297

IUPAC(2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C22H21ClF4N6O/c23-12-6-13-14(8-29-18(13)28-7-12)19-30-9-15(24)20(32-19)33-16-4-2-1-3-11(16)5-17(33)21(34)31-10-22(25,26)27/h6-9,11,16-17H,1-5,10H2,(H,28,29)(H,31,34)/t11-,16-,17-/m0/s1
InChIKeyXBLBULOAIBMJJT-GOPGUHFVSA-N
MW496.90 g/mol
LogP4.63
Rot. Bonds4

About (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 59422297) has the molecular formula C22H21ClF4N6O and a molecular weight of 496.90 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID59422297
Molecular FormulaC22H21ClF4N6O
Molecular Weight496.90 g/mol
Exact Mass496.14
IUPAC Name(2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C22H21ClF4N6O/c23-12-6-13-14(8-29-18(13)28-7-12)19-30-9-15(24)20(32-19)33-16-4-2-1-3-11(16)5-17(33)21(34)31-10-22(25,26)27/h6-9,11,16-17H,1-5,10H2,(H,28,29)(H,31,34)/t11-,16-,17-/m0/s1
InChIKeyXBLBULOAIBMJJT-GOPGUHFVSA-N
XLogP4.63
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.90
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 59422297) is (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is O=C(NCC(F)(F)F)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is XBLBULOAIBMJJT-GOPGUHFVSA-N. The full InChI is InChI=1S/C22H21ClF4N6O/c23-12-6-13-14(8-29-18(13)28-7-12)19-30-9-15(24)20(32-19)33-16-4-2-1-3-11(16)5-17(33)21(34)31-10-22(25,26)27/h6-9,11,16-17H,1-5,10H2,(H,28,29)(H,31,34)/t11-,16-,17-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 496.90 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 59422297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).