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

C22H22ClF3N6O — CID 59422159

IUPAC(2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-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]2N1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C22H22ClF3N6O/c23-13-8-14-15(10-29-19(14)28-9-13)20-27-6-5-18(31-20)32-16-4-2-1-3-12(16)7-17(32)21(33)30-11-22(24,25)26/h5-6,8-10,12,16-17H,1-4,7,11H2,(H,28,29)(H,30,33)/t12-,16-,17-/m0/s1
InChIKeyBIWWAVREDLBZKJ-ZLIFDBKOSA-N
MW478.91 g/mol
LogP4.49
Rot. Bonds4

About (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-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)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 59422159) has the molecular formula C22H22ClF3N6O and a molecular weight of 478.91 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-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)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID59422159
Molecular FormulaC22H22ClF3N6O
Molecular Weight478.91 g/mol
Exact Mass478.15
IUPAC Name(2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-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]2N1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C22H22ClF3N6O/c23-13-8-14-15(10-29-19(14)28-9-13)20-27-6-5-18(31-20)32-16-4-2-1-3-12(16)7-17(32)21(33)30-11-22(24,25)26/h5-6,8-10,12,16-17H,1-4,7,11H2,(H,28,29)(H,30,33)/t12-,16-,17-/m0/s1
InChIKeyBIWWAVREDLBZKJ-ZLIFDBKOSA-N
XLogP4.49
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-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)pyrimidin-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)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 59422159) is (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-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)pyrimidin-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)pyrimidin-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]2N1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.
What is the InChIKey of (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is BIWWAVREDLBZKJ-ZLIFDBKOSA-N. The full InChI is InChI=1S/C22H22ClF3N6O/c23-13-8-14-15(10-29-19(14)28-9-13)20-27-6-5-18(31-20)32-16-4-2-1-3-12(16)7-17(32)21(33)30-11-22(24,25)26/h5-6,8-10,12,16-17H,1-4,7,11H2,(H,28,29)(H,30,33)/t12-,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)pyrimidin-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)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 478.91 g/mol, XLogP of 4.49, 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)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 59422159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).