4-[1-[(1R)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide

C30H33FN6O — CID 177353906

IUPAC4-[1-[(1R)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide
SMILESCc1cc(C(=O)N(C)C)cc(F)c1C1=CCN([C@H](C)c2cc3c(-c4ccc(N)cn4)ccnc3n2C)CC1
InChIInChI=1S/C30H33FN6O/c1-18-14-21(30(38)35(3)4)15-25(31)28(18)20-9-12-37(13-10-20)19(2)27-16-24-23(8-11-33-29(24)36(27)5)26-7-6-22(32)17-34-26/h6-9,11,14-17,19H,10,12-13,32H2,1-5H3/t19-/m1/s1
InChIKeyUEVXWMCQXVUOEJ-LJQANCHMSA-N
MW512.63 g/mol
LogP5.22
Rot. Bonds5

About 4-[1-[(1R)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide

4-[1-[(1R)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide (PubChem CID 177353906) has the molecular formula C30H33FN6O and a molecular weight of 512.63 g/mol. Its IUPAC name is 4-[1-[(1R)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide.

Molecular Properties

Compound Name4-[1-[(1R)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide
PubChem CID177353906
Molecular FormulaC30H33FN6O
Molecular Weight512.63 g/mol
Exact Mass512.27
IUPAC Name4-[1-[(1R)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide
SMILESCc1cc(C(=O)N(C)C)cc(F)c1C1=CCN([C@H](C)c2cc3c(-c4ccc(N)cn4)ccnc3n2C)CC1
InChIInChI=1S/C30H33FN6O/c1-18-14-21(30(38)35(3)4)15-25(31)28(18)20-9-12-37(13-10-20)19(2)27-16-24-23(8-11-33-29(24)36(27)5)26-7-6-22(32)17-34-26/h6-9,11,14-17,19H,10,12-13,32H2,1-5H3/t19-/m1/s1
InChIKeyUEVXWMCQXVUOEJ-LJQANCHMSA-N
XLogP5.22
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[(1R)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1R)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide?
The IUPAC name of 4-[1-[(1R)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide (CID 177353906) is 4-[1-[(1R)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide.
What is the SMILES notation for 4-[1-[(1R)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide?
The canonical SMILES for 4-[1-[(1R)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide is Cc1cc(C(=O)N(C)C)cc(F)c1C1=CCN([C@H](C)c2cc3c(-c4ccc(N)cn4)ccnc3n2C)CC1.
What is the InChIKey of 4-[1-[(1R)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide?
The InChIKey is UEVXWMCQXVUOEJ-LJQANCHMSA-N. The full InChI is InChI=1S/C30H33FN6O/c1-18-14-21(30(38)35(3)4)15-25(31)28(18)20-9-12-37(13-10-20)19(2)27-16-24-23(8-11-33-29(24)36(27)5)26-7-6-22(32)17-34-26/h6-9,11,14-17,19H,10,12-13,32H2,1-5H3/t19-/m1/s1.
What are the key properties of 4-[1-[(1R)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide?
4-[1-[(1R)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide has a molecular weight of 512.63 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1R)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide is sourced from PubChem (CID 177353906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).