4-[4-[4-[2-[(4-cyclopropyl-2-fluorobenzoyl)amino]-3-(hydroxymethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide

C37H36FN7O4 — CID 90008721

IUPAC4-[4-[4-[2-[(4-cyclopropyl-2-fluorobenzoyl)amino]-3-(hydroxymethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(C(=O)c2ccc(-c3cc4c(-c5ccnc(NC(=O)c6ccc(C7CC7)cc6F)c5CO)ccnc4[nH]3)cc2)CC1
InChIInChI=1S/C37H36FN7O4/c1-43(2)37(49)45-17-15-44(16-18-45)36(48)24-7-5-23(6-8-24)32-20-29-26(11-13-39-33(29)41-32)27-12-14-40-34(30(27)21-46)42-35(47)28-10-9-25(19-31(28)38)22-3-4-22/h5-14,19-20,22,46H,3-4,15-18,21H2,1-2H3,(H,39,41)(H,40,42,47)
InChIKeyIBVVJSILTFDSGR-UHFFFAOYSA-N
MW661.74 g/mol
LogP5.49
Rot. Bonds7

About 4-[4-[4-[2-[(4-cyclopropyl-2-fluorobenzoyl)amino]-3-(hydroxymethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide

4-[4-[4-[2-[(4-cyclopropyl-2-fluorobenzoyl)amino]-3-(hydroxymethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 90008721) has the molecular formula C37H36FN7O4 and a molecular weight of 661.74 g/mol. Its IUPAC name is 4-[4-[4-[2-[(4-cyclopropyl-2-fluorobenzoyl)amino]-3-(hydroxymethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[4-[2-[(4-cyclopropyl-2-fluorobenzoyl)amino]-3-(hydroxymethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID90008721
Molecular FormulaC37H36FN7O4
Molecular Weight661.74 g/mol
Exact Mass661.28
IUPAC Name4-[4-[4-[2-[(4-cyclopropyl-2-fluorobenzoyl)amino]-3-(hydroxymethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(C(=O)c2ccc(-c3cc4c(-c5ccnc(NC(=O)c6ccc(C7CC7)cc6F)c5CO)ccnc4[nH]3)cc2)CC1
InChIInChI=1S/C37H36FN7O4/c1-43(2)37(49)45-17-15-44(16-18-45)36(48)24-7-5-23(6-8-24)32-20-29-26(11-13-39-33(29)41-32)27-12-14-40-34(30(27)21-46)42-35(47)28-10-9-25(19-31(28)38)22-3-4-22/h5-14,19-20,22,46H,3-4,15-18,21H2,1-2H3,(H,39,41)(H,40,42,47)
InChIKeyIBVVJSILTFDSGR-UHFFFAOYSA-N
XLogP5.49
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.74
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-[4-[2-[(4-cyclopropyl-2-fluorobenzoyl)amino]-3-(hydroxymethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-[(4-cyclopropyl-2-fluorobenzoyl)amino]-3-(hydroxymethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-[4-[2-[(4-cyclopropyl-2-fluorobenzoyl)amino]-3-(hydroxymethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide (CID 90008721) is 4-[4-[4-[2-[(4-cyclopropyl-2-fluorobenzoyl)amino]-3-(hydroxymethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[4-[2-[(4-cyclopropyl-2-fluorobenzoyl)amino]-3-(hydroxymethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-[4-[2-[(4-cyclopropyl-2-fluorobenzoyl)amino]-3-(hydroxymethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide is CN(C)C(=O)N1CCN(C(=O)c2ccc(-c3cc4c(-c5ccnc(NC(=O)c6ccc(C7CC7)cc6F)c5CO)ccnc4[nH]3)cc2)CC1.
What is the InChIKey of 4-[4-[4-[2-[(4-cyclopropyl-2-fluorobenzoyl)amino]-3-(hydroxymethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is IBVVJSILTFDSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN7O4/c1-43(2)37(49)45-17-15-44(16-18-45)36(48)24-7-5-23(6-8-24)32-20-29-26(11-13-39-33(29)41-32)27-12-14-40-34(30(27)21-46)42-35(47)28-10-9-25(19-31(28)38)22-3-4-22/h5-14,19-20,22,46H,3-4,15-18,21H2,1-2H3,(H,39,41)(H,40,42,47).
What are the key properties of 4-[4-[4-[2-[(4-cyclopropyl-2-fluorobenzoyl)amino]-3-(hydroxymethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide?
4-[4-[4-[2-[(4-cyclopropyl-2-fluorobenzoyl)amino]-3-(hydroxymethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 661.74 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[2-[(4-cyclopropyl-2-fluorobenzoyl)amino]-3-(hydroxymethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 90008721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).