3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

C31H30FN7 — CID 58344997

IUPAC3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(N4CC[C@H](F)C4)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C31H30FN7/c32-22-13-17-38(19-22)24-5-1-4-20(18-24)26-11-12-27-30(36-26)39(29(37-27)25-6-2-16-35-28(25)33)23-9-7-21(8-10-23)31(34)14-3-15-31/h1-2,4-12,16,18,22H,3,13-15,17,19,34H2,(H2,33,35)/t22-/m0/s1
InChIKeyLMINAKGZDGKLPT-QFIPXVFZSA-N
MW519.63 g/mol
LogP5.62
Rot. Bonds5

About 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (PubChem CID 58344997) has the molecular formula C31H30FN7 and a molecular weight of 519.63 g/mol. Its IUPAC name is 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
PubChem CID58344997
Molecular FormulaC31H30FN7
Molecular Weight519.63 g/mol
Exact Mass519.25
IUPAC Name3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(N4CC[C@H](F)C4)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C31H30FN7/c32-22-13-17-38(19-22)24-5-1-4-20(18-24)26-11-12-27-30(36-26)39(29(37-27)25-6-2-16-35-28(25)33)23-9-7-21(8-10-23)31(34)14-3-15-31/h1-2,4-12,16,18,22H,3,13-15,17,19,34H2,(H2,33,35)/t22-/m0/s1
InChIKeyLMINAKGZDGKLPT-QFIPXVFZSA-N
XLogP5.62
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.63
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
The IUPAC name of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (CID 58344997) is 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.
What is the SMILES notation for 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
The canonical SMILES for 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is Nc1ncccc1-c1nc2ccc(-c3cccc(N4CC[C@H](F)C4)c3)nc2n1-c1ccc(C2(N)CCC2)cc1.
What is the InChIKey of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
The InChIKey is LMINAKGZDGKLPT-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H30FN7/c32-22-13-17-38(19-22)24-5-1-4-20(18-24)26-11-12-27-30(36-26)39(29(37-27)25-6-2-16-35-28(25)33)23-9-7-21(8-10-23)31(34)14-3-15-31/h1-2,4-12,16,18,22H,3,13-15,17,19,34H2,(H2,33,35)/t22-/m0/s1.
What are the key properties of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine has a molecular weight of 519.63 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is sourced from PubChem (CID 58344997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).