N-[5-[3-[4-[(Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]propanamide

C33H34FN7O2 — CID 137033218

About N-[5-[3-[4-[(Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]propanamide

N-[5-[3-[4-[(Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]propanamide (PubChem CID 137033218) has the molecular formula C33H34FN7O2 and a molecular weight of 579.68 g/mol. Its IUPAC name is N-[5-[3-[4-[(Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[(Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]propanamide
• PubChem CID: 137033218
• Molecular Formula: C33H34FN7O2
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.28
• IUPAC Name: N-[5-[3-[4-[(Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]propanamide
• SMILES: C/C=C(/c1cc(F)cc(OCCN2CCCC2)c1)c1c[nH]c(-c2n[nH]c3ccc(-c4cncc(NC(=O)CC)c4)nc23)c1
• InChI: InChI=1S/C33H34FN7O2/c1-3-27(21-13-24(34)17-26(15-21)43-12-11-41-9-5-6-10-41)22-16-30(36-19-22)33-32-29(39-40-33)8-7-28(38-32)23-14-25(20-35-18-23)37-31(42)4-2/h3,7-8,13-20,36H,4-6,9-12H2,1-2H3,(H,37,42)(H,39,40)/b27-3-
• InChIKey: BLACYEPWIBBGOU-MWCIZMGKSA-N
• XLogP: 6.43
• TPSA: 111.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[(Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]propanamide?

The IUPAC name of N-[5-[3-[4-[(Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]propanamide (CID 137033218) is N-[5-[3-[4-[(Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]propanamide.

What is the SMILES notation for N-[5-[3-[4-[(Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]propanamide?

The canonical SMILES for N-[5-[3-[4-[(Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]propanamide is C/C=C(/c1cc(F)cc(OCCN2CCCC2)c1)c1c[nH]c(-c2n[nH]c3ccc(-c4cncc(NC(=O)CC)c4)nc23)c1.

What is the InChIKey of N-[5-[3-[4-[(Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]propanamide?

The InChIKey is BLACYEPWIBBGOU-MWCIZMGKSA-N. The full InChI is InChI=1S/C33H34FN7O2/c1-3-27(21-13-24(34)17-26(15-21)43-12-11-41-9-5-6-10-41)22-16-30(36-19-22)33-32-29(39-40-33)8-7-28(38-32)23-14-25(20-35-18-23)37-31(42)4-2/h3,7-8,13-20,36H,4-6,9-12H2,1-2H3,(H,37,42)(H,39,40)/b27-3-.

What are the key properties of N-[5-[3-[4-[(Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]propanamide?

N-[5-[3-[4-[(Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]propanamide has a molecular weight of 579.68 g/mol, XLogP of 6.43, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[(Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 137033218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).