N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

C33H26FN7O — CID 137033287

IUPACN-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
SMILESCOc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C33H26FN7O/c1-42-25-9-22(8-24(34)10-25)28-17-37-18-31-26(28)11-30(39-31)33-27-12-29(38-19-32(27)40-41-33)23-7-21(15-36-16-23)14-35-13-20-5-3-2-4-6-20/h2-12,15-19,35,39H,13-14H2,1H3,(H,40,41)
InChIKeyKOJVRNJHDPZRGL-UHFFFAOYSA-N
MW555.62 g/mol
LogP6.67
Rot. Bonds8

About N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (PubChem CID 137033287) has the molecular formula C33H26FN7O and a molecular weight of 555.62 g/mol. Its IUPAC name is N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
PubChem CID137033287
Molecular FormulaC33H26FN7O
Molecular Weight555.62 g/mol
Exact Mass555.22
IUPAC NameN-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
SMILESCOc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C33H26FN7O/c1-42-25-9-22(8-24(34)10-25)28-17-37-18-31-26(28)11-30(39-31)33-27-12-29(38-19-32(27)40-41-33)23-7-21(15-36-16-23)14-35-13-20-5-3-2-4-6-20/h2-12,15-19,35,39H,13-14H2,1H3,(H,40,41)
InChIKeyKOJVRNJHDPZRGL-UHFFFAOYSA-N
XLogP6.67
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.62
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The IUPAC name of N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (CID 137033287) is N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The canonical SMILES for N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is COc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1.
What is the InChIKey of N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The InChIKey is KOJVRNJHDPZRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FN7O/c1-42-25-9-22(8-24(34)10-25)28-17-37-18-31-26(28)11-30(39-31)33-27-12-29(38-19-32(27)40-41-33)23-7-21(15-36-16-23)14-35-13-20-5-3-2-4-6-20/h2-12,15-19,35,39H,13-14H2,1H3,(H,40,41).
What are the key properties of N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine has a molecular weight of 555.62 g/mol, XLogP of 6.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 137033287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).