N-[[5-[3-[4-(5-fluoro-3-methoxycyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine

C29H27FN6O — CID 137087592

IUPACN-[[5-[3-[4-(5-fluoro-3-methoxycyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cncc(-c2ccc3[nH]nc(-c4cc5c(C6=CC(OC)CC(F)=C6)cncc5[nH]4)c3c2)c1
InChIInChI=1S/C29H27FN6O/c1-3-31-12-17-6-20(14-32-13-17)18-4-5-26-24(9-18)29(36-35-26)27-11-23-25(15-33-16-28(23)34-27)19-7-21(30)10-22(8-19)37-2/h4-9,11,13-16,22,31,34H,3,10,12H2,1-2H3,(H,35,36)
InChIKeyVHQQDYMMDQRDPA-UHFFFAOYSA-N
MW494.57 g/mol
LogP5.93
Rot. Bonds7

About N-[[5-[3-[4-(5-fluoro-3-methoxycyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine

N-[[5-[3-[4-(5-fluoro-3-methoxycyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine (PubChem CID 137087592) has the molecular formula C29H27FN6O and a molecular weight of 494.57 g/mol. Its IUPAC name is N-[[5-[3-[4-(5-fluoro-3-methoxycyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[3-[4-(5-fluoro-3-methoxycyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
PubChem CID137087592
Molecular FormulaC29H27FN6O
Molecular Weight494.57 g/mol
Exact Mass494.22
IUPAC NameN-[[5-[3-[4-(5-fluoro-3-methoxycyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cncc(-c2ccc3[nH]nc(-c4cc5c(C6=CC(OC)CC(F)=C6)cncc5[nH]4)c3c2)c1
InChIInChI=1S/C29H27FN6O/c1-3-31-12-17-6-20(14-32-13-17)18-4-5-26-24(9-18)29(36-35-26)27-11-23-25(15-33-16-28(23)34-27)19-7-21(30)10-22(8-19)37-2/h4-9,11,13-16,22,31,34H,3,10,12H2,1-2H3,(H,35,36)
InChIKeyVHQQDYMMDQRDPA-UHFFFAOYSA-N
XLogP5.93
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[5-[3-[4-(5-fluoro-3-methoxycyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[4-(5-fluoro-3-methoxycyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[[5-[3-[4-(5-fluoro-3-methoxycyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine (CID 137087592) is N-[[5-[3-[4-(5-fluoro-3-methoxycyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[3-[4-(5-fluoro-3-methoxycyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[[5-[3-[4-(5-fluoro-3-methoxycyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine is CCNCc1cncc(-c2ccc3[nH]nc(-c4cc5c(C6=CC(OC)CC(F)=C6)cncc5[nH]4)c3c2)c1.
What is the InChIKey of N-[[5-[3-[4-(5-fluoro-3-methoxycyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine?
The InChIKey is VHQQDYMMDQRDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O/c1-3-31-12-17-6-20(14-32-13-17)18-4-5-26-24(9-18)29(36-35-26)27-11-23-25(15-33-16-28(23)34-27)19-7-21(30)10-22(8-19)37-2/h4-9,11,13-16,22,31,34H,3,10,12H2,1-2H3,(H,35,36).
What are the key properties of N-[[5-[3-[4-(5-fluoro-3-methoxycyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine?
N-[[5-[3-[4-(5-fluoro-3-methoxycyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine has a molecular weight of 494.57 g/mol, XLogP of 5.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-[4-(5-fluoro-3-methoxycyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 137087592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).