N-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(3-fluorophenyl)cyclopropane-1-carboxamide

C28H29FN6O — CID 59463718

IUPACN-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(3-fluorophenyl)cyclopropane-1-carboxamide
SMILESNc1nn(CCN2CCCC2)c2nccc(-c3ccc(NC(=O)C4(c5cccc(F)c5)CC4)cc3)c12
InChIInChI=1S/C28H29FN6O/c29-21-5-3-4-20(18-21)28(11-12-28)27(36)32-22-8-6-19(7-9-22)23-10-13-31-26-24(23)25(30)33-35(26)17-16-34-14-1-2-15-34/h3-10,13,18H,1-2,11-12,14-17H2,(H2,30,33)(H,32,36)
InChIKeySDXJWSTVXKAQAY-UHFFFAOYSA-N
MW484.58 g/mol
LogP4.59
Rot. Bonds7

About N-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(3-fluorophenyl)cyclopropane-1-carboxamide

N-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(3-fluorophenyl)cyclopropane-1-carboxamide (PubChem CID 59463718) has the molecular formula C28H29FN6O and a molecular weight of 484.58 g/mol. Its IUPAC name is N-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(3-fluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(3-fluorophenyl)cyclopropane-1-carboxamide
PubChem CID59463718
Molecular FormulaC28H29FN6O
Molecular Weight484.58 g/mol
Exact Mass484.24
IUPAC NameN-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(3-fluorophenyl)cyclopropane-1-carboxamide
SMILESNc1nn(CCN2CCCC2)c2nccc(-c3ccc(NC(=O)C4(c5cccc(F)c5)CC4)cc3)c12
InChIInChI=1S/C28H29FN6O/c29-21-5-3-4-20(18-21)28(11-12-28)27(36)32-22-8-6-19(7-9-22)23-10-13-31-26-24(23)25(30)33-35(26)17-16-34-14-1-2-15-34/h3-10,13,18H,1-2,11-12,14-17H2,(H2,30,33)(H,32,36)
InChIKeySDXJWSTVXKAQAY-UHFFFAOYSA-N
XLogP4.59
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(3-fluorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(3-fluorophenyl)cyclopropane-1-carboxamide (CID 59463718) is N-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(3-fluorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(3-fluorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(3-fluorophenyl)cyclopropane-1-carboxamide is Nc1nn(CCN2CCCC2)c2nccc(-c3ccc(NC(=O)C4(c5cccc(F)c5)CC4)cc3)c12.
What is the InChIKey of N-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(3-fluorophenyl)cyclopropane-1-carboxamide?
The InChIKey is SDXJWSTVXKAQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O/c29-21-5-3-4-20(18-21)28(11-12-28)27(36)32-22-8-6-19(7-9-22)23-10-13-31-26-24(23)25(30)33-35(26)17-16-34-14-1-2-15-34/h3-10,13,18H,1-2,11-12,14-17H2,(H2,30,33)(H,32,36).
What are the key properties of N-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(3-fluorophenyl)cyclopropane-1-carboxamide?
N-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(3-fluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 484.58 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-amino-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(3-fluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59463718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).