N-[3-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

C27H23N7O2 — CID 138500306

IUPACN-[3-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(=O)N2CC[C@@H](c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1
InChIInChI=1S/C27H23N7O2/c1-2-25(35)31-19-6-3-5-17(13-19)27(36)33-12-9-18(16-33)23-14-21-20(8-11-28-26(21)32-23)22-15-30-34-24(22)7-4-10-29-34/h2-8,10-11,13-15,18H,1,9,12,16H2,(H,28,32)(H,31,35)/t18-/m1/s1
InChIKeyVVOSJGVEHCGDFB-GOSISDBHSA-N
MW477.53 g/mol
LogP4.03
Rot. Bonds5

About N-[3-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

N-[3-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 138500306) has the molecular formula C27H23N7O2 and a molecular weight of 477.53 g/mol. Its IUPAC name is N-[3-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID138500306
Molecular FormulaC27H23N7O2
Molecular Weight477.53 g/mol
Exact Mass477.19
IUPAC NameN-[3-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(=O)N2CC[C@@H](c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1
InChIInChI=1S/C27H23N7O2/c1-2-25(35)31-19-6-3-5-17(13-19)27(36)33-12-9-18(16-33)23-14-21-20(8-11-28-26(21)32-23)22-15-30-34-24(22)7-4-10-29-34/h2-8,10-11,13-15,18H,1,9,12,16H2,(H,28,32)(H,31,35)/t18-/m1/s1
InChIKeyVVOSJGVEHCGDFB-GOSISDBHSA-N
XLogP4.03
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (CID 138500306) is N-[3-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C(=O)N2CC[C@@H](c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1.
What is the InChIKey of N-[3-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is VVOSJGVEHCGDFB-GOSISDBHSA-N. The full InChI is InChI=1S/C27H23N7O2/c1-2-25(35)31-19-6-3-5-17(13-19)27(36)33-12-9-18(16-33)23-14-21-20(8-11-28-26(21)32-23)22-15-30-34-24(22)7-4-10-29-34/h2-8,10-11,13-15,18H,1,9,12,16H2,(H,28,32)(H,31,35)/t18-/m1/s1.
What are the key properties of N-[3-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
N-[3-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 477.53 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 138500306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).