(1R)-2-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide

C34H30FN5O4S — CID 155642288

IUPAC(1R)-2-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide
SMILESC[C@@H]1c2ccccc2CCN1C(=O)c1cc(-c2ccccc2)n2nc(-c3ccc(C4C[C@H]4C(=O)NS(C)(=O)=O)cc3F)cc2n1
InChIInChI=1S/C34H30FN5O4S/c1-20-24-11-7-6-8-21(24)14-15-39(20)34(42)30-18-31(22-9-4-3-5-10-22)40-32(36-30)19-29(37-40)25-13-12-23(16-28(25)35)26-17-27(26)33(41)38-45(2,43)44/h3-13,16,18-20,26-27H,14-15,17H2,1-2H3,(H,38,41)/t20-,26?,27-/m1/s1
InChIKeyXBACWNDBOQZUKO-JBUCIZAMSA-N
MW623.71 g/mol
LogP5.14
Rot. Bonds6

About (1R)-2-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide

(1R)-2-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide (PubChem CID 155642288) has the molecular formula C34H30FN5O4S and a molecular weight of 623.71 g/mol. Its IUPAC name is (1R)-2-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R)-2-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide
PubChem CID155642288
Molecular FormulaC34H30FN5O4S
Molecular Weight623.71 g/mol
Exact Mass623.20
IUPAC Name(1R)-2-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide
SMILESC[C@@H]1c2ccccc2CCN1C(=O)c1cc(-c2ccccc2)n2nc(-c3ccc(C4C[C@H]4C(=O)NS(C)(=O)=O)cc3F)cc2n1
InChIInChI=1S/C34H30FN5O4S/c1-20-24-11-7-6-8-21(24)14-15-39(20)34(42)30-18-31(22-9-4-3-5-10-22)40-32(36-30)19-29(37-40)25-13-12-23(16-28(25)35)26-17-27(26)33(41)38-45(2,43)44/h3-13,16,18-20,26-27H,14-15,17H2,1-2H3,(H,38,41)/t20-,26?,27-/m1/s1
InChIKeyXBACWNDBOQZUKO-JBUCIZAMSA-N
XLogP5.14
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.71
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide?
The IUPAC name of (1R)-2-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide (CID 155642288) is (1R)-2-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for (1R)-2-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide?
The canonical SMILES for (1R)-2-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide is C[C@@H]1c2ccccc2CCN1C(=O)c1cc(-c2ccccc2)n2nc(-c3ccc(C4C[C@H]4C(=O)NS(C)(=O)=O)cc3F)cc2n1.
What is the InChIKey of (1R)-2-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide?
The InChIKey is XBACWNDBOQZUKO-JBUCIZAMSA-N. The full InChI is InChI=1S/C34H30FN5O4S/c1-20-24-11-7-6-8-21(24)14-15-39(20)34(42)30-18-31(22-9-4-3-5-10-22)40-32(36-30)19-29(37-40)25-13-12-23(16-28(25)35)26-17-27(26)33(41)38-45(2,43)44/h3-13,16,18-20,26-27H,14-15,17H2,1-2H3,(H,38,41)/t20-,26?,27-/m1/s1.
What are the key properties of (1R)-2-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide?
(1R)-2-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide has a molecular weight of 623.71 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 155642288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).