(3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C21H20ClF3N6O — CID 59422229

IUPAC(3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1[C@@H]2CCC[C@@H]2CN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C21H20ClF3N6O/c22-12-6-14-15(8-28-18(14)27-7-12)19-26-5-4-16(30-19)31-9-11-2-1-3-13(11)17(31)20(32)29-10-21(23,24)25/h4-8,11,13,17H,1-3,9-10H2,(H,27,28)(H,29,32)/t11-,13-,17-/m1/s1
InChIKeyPYHBRDVPEUISJI-CJBNDPTMSA-N
MW464.88 g/mol
LogP3.96
Rot. Bonds4

About (3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 59422229) has the molecular formula C21H20ClF3N6O and a molecular weight of 464.88 g/mol. Its IUPAC name is (3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID59422229
Molecular FormulaC21H20ClF3N6O
Molecular Weight464.88 g/mol
Exact Mass464.13
IUPAC Name(3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1[C@@H]2CCC[C@@H]2CN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C21H20ClF3N6O/c22-12-6-14-15(8-28-18(14)27-7-12)19-26-5-4-16(30-19)31-9-11-2-1-3-13(11)17(31)20(32)29-10-21(23,24)25/h4-8,11,13,17H,1-3,9-10H2,(H,27,28)(H,29,32)/t11-,13-,17-/m1/s1
InChIKeyPYHBRDVPEUISJI-CJBNDPTMSA-N
XLogP3.96
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.88
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 59422229) is (3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is O=C(NCC(F)(F)F)[C@H]1[C@@H]2CCC[C@@H]2CN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.
What is the InChIKey of (3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is PYHBRDVPEUISJI-CJBNDPTMSA-N. The full InChI is InChI=1S/C21H20ClF3N6O/c22-12-6-14-15(8-28-18(14)27-7-12)19-26-5-4-16(30-19)31-9-11-2-1-3-13(11)17(31)20(32)29-10-21(23,24)25/h4-8,11,13,17H,1-3,9-10H2,(H,27,28)(H,29,32)/t11-,13-,17-/m1/s1.
What are the key properties of (3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 464.88 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 59422229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).