(1S,3R,5S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C19H16ClF3N6O — CID 58955296

IUPAC(1S,3R,5S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1C[C@@H]2C[C@@H]2N1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C19H16ClF3N6O/c20-10-5-11-12(7-26-16(11)25-6-10)17-24-2-1-15(28-17)29-13-3-9(13)4-14(29)18(30)27-8-19(21,22)23/h1-2,5-7,9,13-14H,3-4,8H2,(H,25,26)(H,27,30)/t9-,13-,14+/m0/s1
InChIKeyCWKFPDMMRZMBTK-QCZZGDTMSA-N
MW436.83 g/mol
LogP3.32
Rot. Bonds4

About (1S,3R,5S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,3R,5S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 58955296) has the molecular formula C19H16ClF3N6O and a molecular weight of 436.83 g/mol. Its IUPAC name is (1S,3R,5S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,3R,5S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID58955296
Molecular FormulaC19H16ClF3N6O
Molecular Weight436.83 g/mol
Exact Mass436.10
IUPAC Name(1S,3R,5S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1C[C@@H]2C[C@@H]2N1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C19H16ClF3N6O/c20-10-5-11-12(7-26-16(11)25-6-10)17-24-2-1-15(28-17)29-13-3-9(13)4-14(29)18(30)27-8-19(21,22)23/h1-2,5-7,9,13-14H,3-4,8H2,(H,25,26)(H,27,30)/t9-,13-,14+/m0/s1
InChIKeyCWKFPDMMRZMBTK-QCZZGDTMSA-N
XLogP3.32
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.83
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,3R,5S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,3R,5S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 58955296) is (1S,3R,5S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,3R,5S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,3R,5S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is O=C(NCC(F)(F)F)[C@H]1C[C@@H]2C[C@@H]2N1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.
What is the InChIKey of (1S,3R,5S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is CWKFPDMMRZMBTK-QCZZGDTMSA-N. The full InChI is InChI=1S/C19H16ClF3N6O/c20-10-5-11-12(7-26-16(11)25-6-10)17-24-2-1-15(28-17)29-13-3-9(13)4-14(29)18(30)27-8-19(21,22)23/h1-2,5-7,9,13-14H,3-4,8H2,(H,25,26)(H,27,30)/t9-,13-,14+/m0/s1.
What are the key properties of (1S,3R,5S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,3R,5S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 436.83 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 58955296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).