3-fluoro-N,N,5-trimethyl-4-[1-[(1R)-1-[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide

C31H35FN6O — CID 177354192

IUPAC3-fluoro-N,N,5-trimethyl-4-[1-[(1R)-1-[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
SMILESCNc1ccc(-c2ccnc3c2cc([C@@H](C)N2CC=C(c4c(C)cc(C(=O)N(C)C)cc4F)CC2)n3C)cn1
InChIInChI=1S/C31H35FN6O/c1-19-15-23(31(39)36(4)5)16-26(32)29(19)21-10-13-38(14-11-21)20(2)27-17-25-24(9-12-34-30(25)37(27)6)22-7-8-28(33-3)35-18-22/h7-10,12,15-18,20H,11,13-14H2,1-6H3,(H,33,35)/t20-/m1/s1
InChIKeyPWHJMRAOEBGGLF-HXUWFJFHSA-N
MW526.66 g/mol
LogP5.68
Rot. Bonds6

About 3-fluoro-N,N,5-trimethyl-4-[1-[(1R)-1-[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide

3-fluoro-N,N,5-trimethyl-4-[1-[(1R)-1-[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide (PubChem CID 177354192) has the molecular formula C31H35FN6O and a molecular weight of 526.66 g/mol. Its IUPAC name is 3-fluoro-N,N,5-trimethyl-4-[1-[(1R)-1-[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N,N,5-trimethyl-4-[1-[(1R)-1-[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
PubChem CID177354192
Molecular FormulaC31H35FN6O
Molecular Weight526.66 g/mol
Exact Mass526.29
IUPAC Name3-fluoro-N,N,5-trimethyl-4-[1-[(1R)-1-[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
SMILESCNc1ccc(-c2ccnc3c2cc([C@@H](C)N2CC=C(c4c(C)cc(C(=O)N(C)C)cc4F)CC2)n3C)cn1
InChIInChI=1S/C31H35FN6O/c1-19-15-23(31(39)36(4)5)16-26(32)29(19)21-10-13-38(14-11-21)20(2)27-17-25-24(9-12-34-30(25)37(27)6)22-7-8-28(33-3)35-18-22/h7-10,12,15-18,20H,11,13-14H2,1-6H3,(H,33,35)/t20-/m1/s1
InChIKeyPWHJMRAOEBGGLF-HXUWFJFHSA-N
XLogP5.68
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N,N,5-trimethyl-4-[1-[(1R)-1-[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?
The IUPAC name of 3-fluoro-N,N,5-trimethyl-4-[1-[(1R)-1-[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide (CID 177354192) is 3-fluoro-N,N,5-trimethyl-4-[1-[(1R)-1-[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide.
What is the SMILES notation for 3-fluoro-N,N,5-trimethyl-4-[1-[(1R)-1-[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?
The canonical SMILES for 3-fluoro-N,N,5-trimethyl-4-[1-[(1R)-1-[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide is CNc1ccc(-c2ccnc3c2cc([C@@H](C)N2CC=C(c4c(C)cc(C(=O)N(C)C)cc4F)CC2)n3C)cn1.
What is the InChIKey of 3-fluoro-N,N,5-trimethyl-4-[1-[(1R)-1-[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?
The InChIKey is PWHJMRAOEBGGLF-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H35FN6O/c1-19-15-23(31(39)36(4)5)16-26(32)29(19)21-10-13-38(14-11-21)20(2)27-17-25-24(9-12-34-30(25)37(27)6)22-7-8-28(33-3)35-18-22/h7-10,12,15-18,20H,11,13-14H2,1-6H3,(H,33,35)/t20-/m1/s1.
What are the key properties of 3-fluoro-N,N,5-trimethyl-4-[1-[(1R)-1-[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?
3-fluoro-N,N,5-trimethyl-4-[1-[(1R)-1-[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide has a molecular weight of 526.66 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N,N,5-trimethyl-4-[1-[(1R)-1-[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide is sourced from PubChem (CID 177354192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).