5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine

C20H14ClF4N5 — CID 52933790

IUPAC5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine
SMILESFc1cc(Cc2c[nH]c3ncc(Cl)cc23)cnc1NCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C20H14ClF4N5/c21-14-5-15-13(9-29-18(15)30-10-14)3-12-4-16(22)19(28-8-12)27-7-11-1-2-17(26-6-11)20(23,24)25/h1-2,4-6,8-10H,3,7H2,(H,27,28)(H,29,30)
InChIKeyPSQZATYJDUBZGN-UHFFFAOYSA-N
MW435.81 g/mol
LogP5.37
Rot. Bonds5

About 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine

5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine (PubChem CID 52933790) has the molecular formula C20H14ClF4N5 and a molecular weight of 435.81 g/mol. Its IUPAC name is 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine
PubChem CID52933790
Molecular FormulaC20H14ClF4N5
Molecular Weight435.81 g/mol
Exact Mass435.09
IUPAC Name5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine
SMILESFc1cc(Cc2c[nH]c3ncc(Cl)cc23)cnc1NCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C20H14ClF4N5/c21-14-5-15-13(9-29-18(15)30-10-14)3-12-4-16(22)19(28-8-12)27-7-11-1-2-17(26-6-11)20(23,24)25/h1-2,4-6,8-10H,3,7H2,(H,27,28)(H,29,30)
InChIKeyPSQZATYJDUBZGN-UHFFFAOYSA-N
XLogP5.37
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.81
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?
The IUPAC name of 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine (CID 52933790) is 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine.
What is the SMILES notation for 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?
The canonical SMILES for 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine is Fc1cc(Cc2c[nH]c3ncc(Cl)cc23)cnc1NCc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?
The InChIKey is PSQZATYJDUBZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF4N5/c21-14-5-15-13(9-29-18(15)30-10-14)3-12-4-16(22)19(28-8-12)27-7-11-1-2-17(26-6-11)20(23,24)25/h1-2,4-6,8-10H,3,7H2,(H,27,28)(H,29,30).
What are the key properties of 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?
5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine has a molecular weight of 435.81 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-fluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine is sourced from PubChem (CID 52933790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).