[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone

C27H28F3N5O3 — CID 137293579

IUPAC[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone
SMILESCOc1ccc(C2CC(C(F)F)n3nc(-c4ccc(C(=O)N5C[C@@H]6C[C@H]5CN6)cc4F)cc3N2)cc1OC
InChIInChI=1S/C27H28F3N5O3/c1-37-23-6-4-14(8-24(23)38-2)20-10-22(26(29)30)35-25(32-20)11-21(33-35)18-5-3-15(7-19(18)28)27(36)34-13-16-9-17(34)12-31-16/h3-8,11,16-17,20,22,26,31-32H,9-10,12-13H2,1-2H3/t16-,17-,20?,22?/m0/s1
InChIKeyBQPXNZZKPRXDHT-RPDKDSDNSA-N
MW527.55 g/mol
LogP4.26
Rot. Bonds6

About [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone

[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone (PubChem CID 137293579) has the molecular formula C27H28F3N5O3 and a molecular weight of 527.55 g/mol. Its IUPAC name is [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone.

Molecular Properties

Compound Name[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone
PubChem CID137293579
Molecular FormulaC27H28F3N5O3
Molecular Weight527.55 g/mol
Exact Mass527.21
IUPAC Name[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone
SMILESCOc1ccc(C2CC(C(F)F)n3nc(-c4ccc(C(=O)N5C[C@@H]6C[C@H]5CN6)cc4F)cc3N2)cc1OC
InChIInChI=1S/C27H28F3N5O3/c1-37-23-6-4-14(8-24(23)38-2)20-10-22(26(29)30)35-25(32-20)11-21(33-35)18-5-3-15(7-19(18)28)27(36)34-13-16-9-17(34)12-31-16/h3-8,11,16-17,20,22,26,31-32H,9-10,12-13H2,1-2H3/t16-,17-,20?,22?/m0/s1
InChIKeyBQPXNZZKPRXDHT-RPDKDSDNSA-N
XLogP4.26
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone?
The IUPAC name of [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone (CID 137293579) is [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone.
What is the SMILES notation for [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone?
The canonical SMILES for [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone is COc1ccc(C2CC(C(F)F)n3nc(-c4ccc(C(=O)N5C[C@@H]6C[C@H]5CN6)cc4F)cc3N2)cc1OC.
What is the InChIKey of [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone?
The InChIKey is BQPXNZZKPRXDHT-RPDKDSDNSA-N. The full InChI is InChI=1S/C27H28F3N5O3/c1-37-23-6-4-14(8-24(23)38-2)20-10-22(26(29)30)35-25(32-20)11-21(33-35)18-5-3-15(7-19(18)28)27(36)34-13-16-9-17(34)12-31-16/h3-8,11,16-17,20,22,26,31-32H,9-10,12-13H2,1-2H3/t16-,17-,20?,22?/m0/s1.
What are the key properties of [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone?
[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone has a molecular weight of 527.55 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone is sourced from PubChem (CID 137293579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).