1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]azetidine-3-carboxamide

C30H29FN6O2 — CID 142600224

IUPAC1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]azetidine-3-carboxamide
SMILESC[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(N4CC(C(N)=O)C4)cc3F)cc2n1
InChIInChI=1S/C30H29FN6O2/c1-17-22-5-3-2-4-18(22)10-11-36(17)30(39)26-13-27(19-6-7-19)37-28(33-26)14-25(34-37)23-9-8-21(12-24(23)31)35-15-20(16-35)29(32)38/h2-5,8-9,12-14,17,19-20H,6-7,10-11,15-16H2,1H3,(H2,32,38)/t17-/m1/s1
InChIKeyGVLSTWHPBKNMGV-QGZVFWFLSA-N
MW524.60 g/mol
LogP4.09
Rot. Bonds5

About 1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]azetidine-3-carboxamide

1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]azetidine-3-carboxamide (PubChem CID 142600224) has the molecular formula C30H29FN6O2 and a molecular weight of 524.60 g/mol. Its IUPAC name is 1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]azetidine-3-carboxamide
PubChem CID142600224
Molecular FormulaC30H29FN6O2
Molecular Weight524.60 g/mol
Exact Mass524.23
IUPAC Name1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]azetidine-3-carboxamide
SMILESC[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(N4CC(C(N)=O)C4)cc3F)cc2n1
InChIInChI=1S/C30H29FN6O2/c1-17-22-5-3-2-4-18(22)10-11-36(17)30(39)26-13-27(19-6-7-19)37-28(33-26)14-25(34-37)23-9-8-21(12-24(23)31)35-15-20(16-35)29(32)38/h2-5,8-9,12-14,17,19-20H,6-7,10-11,15-16H2,1H3,(H2,32,38)/t17-/m1/s1
InChIKeyGVLSTWHPBKNMGV-QGZVFWFLSA-N
XLogP4.09
TPSA96.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]azetidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]azetidine-3-carboxamide?
The IUPAC name of 1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]azetidine-3-carboxamide (CID 142600224) is 1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]azetidine-3-carboxamide?
The canonical SMILES for 1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]azetidine-3-carboxamide is C[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(N4CC(C(N)=O)C4)cc3F)cc2n1.
What is the InChIKey of 1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]azetidine-3-carboxamide?
The InChIKey is GVLSTWHPBKNMGV-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H29FN6O2/c1-17-22-5-3-2-4-18(22)10-11-36(17)30(39)26-13-27(19-6-7-19)37-28(33-26)14-25(34-37)23-9-8-21(12-24(23)31)35-15-20(16-35)29(32)38/h2-5,8-9,12-14,17,19-20H,6-7,10-11,15-16H2,1H3,(H2,32,38)/t17-/m1/s1.
What are the key properties of 1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]azetidine-3-carboxamide?
1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]azetidine-3-carboxamide has a molecular weight of 524.60 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]azetidine-3-carboxamide is sourced from PubChem (CID 142600224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).