1-(2-aminocyclopropyl)-3-[4-[3-(2-fluorophenyl)-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-ol

C30H26FN5O — CID 91001698

IUPAC1-(2-aminocyclopropyl)-3-[4-[3-(2-fluorophenyl)-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-ol
SMILESNC1CC1C1(O)CC(c2ccc(-c3nc4ccnc(-c5cn[nH]c5)c4cc3-c3ccccc3F)cc2)C1
InChIInChI=1S/C30H26FN5O/c31-25-4-2-1-3-21(25)22-11-23-27(9-10-33-28(23)20-15-34-35-16-20)36-29(22)18-7-5-17(6-8-18)19-13-30(37,14-19)24-12-26(24)32/h1-11,15-16,19,24,26,37H,12-14,32H2,(H,34,35)
InChIKeyAHJKKBCNTGKDQN-UHFFFAOYSA-N
MW491.57 g/mol
LogP5.45
Rot. Bonds5

About 1-(2-aminocyclopropyl)-3-[4-[3-(2-fluorophenyl)-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-ol

1-(2-aminocyclopropyl)-3-[4-[3-(2-fluorophenyl)-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-ol (PubChem CID 91001698) has the molecular formula C30H26FN5O and a molecular weight of 491.57 g/mol. Its IUPAC name is 1-(2-aminocyclopropyl)-3-[4-[3-(2-fluorophenyl)-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-(2-aminocyclopropyl)-3-[4-[3-(2-fluorophenyl)-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-ol
PubChem CID91001698
Molecular FormulaC30H26FN5O
Molecular Weight491.57 g/mol
Exact Mass491.21
IUPAC Name1-(2-aminocyclopropyl)-3-[4-[3-(2-fluorophenyl)-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-ol
SMILESNC1CC1C1(O)CC(c2ccc(-c3nc4ccnc(-c5cn[nH]c5)c4cc3-c3ccccc3F)cc2)C1
InChIInChI=1S/C30H26FN5O/c31-25-4-2-1-3-21(25)22-11-23-27(9-10-33-28(23)20-15-34-35-16-20)36-29(22)18-7-5-17(6-8-18)19-13-30(37,14-19)24-12-26(24)32/h1-11,15-16,19,24,26,37H,12-14,32H2,(H,34,35)
InChIKeyAHJKKBCNTGKDQN-UHFFFAOYSA-N
XLogP5.45
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminocyclopropyl)-3-[4-[3-(2-fluorophenyl)-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-ol?
The IUPAC name of 1-(2-aminocyclopropyl)-3-[4-[3-(2-fluorophenyl)-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-ol (CID 91001698) is 1-(2-aminocyclopropyl)-3-[4-[3-(2-fluorophenyl)-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-ol.
What is the SMILES notation for 1-(2-aminocyclopropyl)-3-[4-[3-(2-fluorophenyl)-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-ol?
The canonical SMILES for 1-(2-aminocyclopropyl)-3-[4-[3-(2-fluorophenyl)-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-ol is NC1CC1C1(O)CC(c2ccc(-c3nc4ccnc(-c5cn[nH]c5)c4cc3-c3ccccc3F)cc2)C1.
What is the InChIKey of 1-(2-aminocyclopropyl)-3-[4-[3-(2-fluorophenyl)-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-ol?
The InChIKey is AHJKKBCNTGKDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O/c31-25-4-2-1-3-21(25)22-11-23-27(9-10-33-28(23)20-15-34-35-16-20)36-29(22)18-7-5-17(6-8-18)19-13-30(37,14-19)24-12-26(24)32/h1-11,15-16,19,24,26,37H,12-14,32H2,(H,34,35).
What are the key properties of 1-(2-aminocyclopropyl)-3-[4-[3-(2-fluorophenyl)-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-ol?
1-(2-aminocyclopropyl)-3-[4-[3-(2-fluorophenyl)-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-ol has a molecular weight of 491.57 g/mol, XLogP of 5.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminocyclopropyl)-3-[4-[3-(2-fluorophenyl)-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-ol is sourced from PubChem (CID 91001698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).