(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-3-pyridinyl]methanone

C20H13ClF3N5O — CID 90369971

IUPAC(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-3-pyridinyl]methanone
SMILESO=C(c1ccc(NCc2ccc(C(F)(F)F)nc2)nc1)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C20H13ClF3N5O/c21-13-5-14-15(10-29-19(14)28-9-13)18(30)12-2-4-17(27-8-12)26-7-11-1-3-16(25-6-11)20(22,23)24/h1-6,8-10H,7H2,(H,26,27)(H,28,29)
InChIKeyMAPVXPQLIJOTKM-UHFFFAOYSA-N
MW431.81 g/mol
LogP4.87
Rot. Bonds5

About (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-3-pyridinyl]methanone

(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-3-pyridinyl]methanone (PubChem CID 90369971) has the molecular formula C20H13ClF3N5O and a molecular weight of 431.81 g/mol. Its IUPAC name is (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-3-pyridinyl]methanone
PubChem CID90369971
Molecular FormulaC20H13ClF3N5O
Molecular Weight431.81 g/mol
Exact Mass431.08
IUPAC Name(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-3-pyridinyl]methanone
SMILESO=C(c1ccc(NCc2ccc(C(F)(F)F)nc2)nc1)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C20H13ClF3N5O/c21-13-5-14-15(10-29-19(14)28-9-13)18(30)12-2-4-17(27-8-12)26-7-11-1-3-16(25-6-11)20(22,23)24/h1-6,8-10H,7H2,(H,26,27)(H,28,29)
InChIKeyMAPVXPQLIJOTKM-UHFFFAOYSA-N
XLogP4.87
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.81
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-3-pyridinyl]methanone?
The IUPAC name of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-3-pyridinyl]methanone (CID 90369971) is (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-3-pyridinyl]methanone.
What is the SMILES notation for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-3-pyridinyl]methanone?
The canonical SMILES for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-3-pyridinyl]methanone is O=C(c1ccc(NCc2ccc(C(F)(F)F)nc2)nc1)c1c[nH]c2ncc(Cl)cc12.
What is the InChIKey of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-3-pyridinyl]methanone?
The InChIKey is MAPVXPQLIJOTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O/c21-13-5-14-15(10-29-19(14)28-9-13)18(30)12-2-4-17(27-8-12)26-7-11-1-3-16(25-6-11)20(22,23)24/h1-6,8-10H,7H2,(H,26,27)(H,28,29).
What are the key properties of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-3-pyridinyl]methanone?
(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-3-pyridinyl]methanone has a molecular weight of 431.81 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-3-pyridinyl]methanone is sourced from PubChem (CID 90369971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).