1-[6-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyrazin-2-yl]azetidin-3-amine

C35H36FN9O — CID 126570148

IUPAC1-[6-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyrazin-2-yl]azetidin-3-amine
SMILESNC1CN(c2cncc(-c3ccc4c(n3)C(c3cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cncc5[nH]3)=NCCC4)n2)C1
InChIInChI=1S/C35H36FN9O/c36-24-12-23(13-26(14-24)46-11-10-44-8-1-2-9-44)28-16-38-17-31-27(28)15-30(41-31)35-34-22(4-3-7-40-35)5-6-29(43-34)32-18-39-19-33(42-32)45-20-25(37)21-45/h5-6,12-19,25,41H,1-4,7-11,20-21,37H2
InChIKeyCVKWDVCRWYYZIJ-UHFFFAOYSA-N
MW617.73 g/mol
LogP4.63
Rot. Bonds8

About 1-[6-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyrazin-2-yl]azetidin-3-amine

1-[6-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyrazin-2-yl]azetidin-3-amine (PubChem CID 126570148) has the molecular formula C35H36FN9O and a molecular weight of 617.73 g/mol. Its IUPAC name is 1-[6-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyrazin-2-yl]azetidin-3-amine.

Molecular Properties

Compound Name1-[6-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyrazin-2-yl]azetidin-3-amine
PubChem CID126570148
Molecular FormulaC35H36FN9O
Molecular Weight617.73 g/mol
Exact Mass617.30
IUPAC Name1-[6-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyrazin-2-yl]azetidin-3-amine
SMILESNC1CN(c2cncc(-c3ccc4c(n3)C(c3cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cncc5[nH]3)=NCCC4)n2)C1
InChIInChI=1S/C35H36FN9O/c36-24-12-23(13-26(14-24)46-11-10-44-8-1-2-9-44)28-16-38-17-31-27(28)15-30(41-31)35-34-22(4-3-7-40-35)5-6-29(43-34)32-18-39-19-33(42-32)45-20-25(37)21-45/h5-6,12-19,25,41H,1-4,7-11,20-21,37H2
InChIKeyCVKWDVCRWYYZIJ-UHFFFAOYSA-N
XLogP4.63
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.73
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[6-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyrazin-2-yl]azetidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyrazin-2-yl]azetidin-3-amine?
The IUPAC name of 1-[6-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyrazin-2-yl]azetidin-3-amine (CID 126570148) is 1-[6-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyrazin-2-yl]azetidin-3-amine.
What is the SMILES notation for 1-[6-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyrazin-2-yl]azetidin-3-amine?
The canonical SMILES for 1-[6-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyrazin-2-yl]azetidin-3-amine is NC1CN(c2cncc(-c3ccc4c(n3)C(c3cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cncc5[nH]3)=NCCC4)n2)C1.
What is the InChIKey of 1-[6-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyrazin-2-yl]azetidin-3-amine?
The InChIKey is CVKWDVCRWYYZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN9O/c36-24-12-23(13-26(14-24)46-11-10-44-8-1-2-9-44)28-16-38-17-31-27(28)15-30(41-31)35-34-22(4-3-7-40-35)5-6-29(43-34)32-18-39-19-33(42-32)45-20-25(37)21-45/h5-6,12-19,25,41H,1-4,7-11,20-21,37H2.
What are the key properties of 1-[6-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyrazin-2-yl]azetidin-3-amine?
1-[6-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyrazin-2-yl]azetidin-3-amine has a molecular weight of 617.73 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[9-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]pyrazin-2-yl]azetidin-3-amine is sourced from PubChem (CID 126570148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).