trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide

C32H29F4N5O2 — CID 170006996

IUPACtrans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide
SMILESC[C@@H]1c2ccccc2[C@H](F)CN1C(=O)c1cc(C2CC2)n2nc(-c3ccc([C@H]4C[C@@H]4C(=O)NCC(F)F)cc3F)cc2n1
InChIInChI=1S/C32H29F4N5O2/c1-16-19-4-2-3-5-20(19)25(34)15-40(16)32(43)27-12-28(17-6-7-17)41-30(38-27)13-26(39-41)21-9-8-18(10-24(21)33)22-11-23(22)31(42)37-14-29(35)36/h2-5,8-10,12-13,16-17,22-23,25,29H,6-7,11,14-15H2,1H3,(H,37,42)/t16-,22-,23+,25-/m1/s1
InChIKeyBBUGDNGQSWSHBG-YARGXFNKSA-N
MW591.61 g/mol
LogP6.13
Rot. Bonds7

About trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide

trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide (PubChem CID 170006996) has the molecular formula C32H29F4N5O2 and a molecular weight of 591.61 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide
PubChem CID170006996
Molecular FormulaC32H29F4N5O2
Molecular Weight591.61 g/mol
Exact Mass591.23
IUPAC Nametrans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide
SMILESC[C@@H]1c2ccccc2[C@H](F)CN1C(=O)c1cc(C2CC2)n2nc(-c3ccc([C@H]4C[C@@H]4C(=O)NCC(F)F)cc3F)cc2n1
InChIInChI=1S/C32H29F4N5O2/c1-16-19-4-2-3-5-20(19)25(34)15-40(16)32(43)27-12-28(17-6-7-17)41-30(38-27)13-26(39-41)21-9-8-18(10-24(21)33)22-11-23(22)31(42)37-14-29(35)36/h2-5,8-10,12-13,16-17,22-23,25,29H,6-7,11,14-15H2,1H3,(H,37,42)/t16-,22-,23+,25-/m1/s1
InChIKeyBBUGDNGQSWSHBG-YARGXFNKSA-N
XLogP6.13
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.61
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide (CID 170006996) is trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide is C[C@@H]1c2ccccc2[C@H](F)CN1C(=O)c1cc(C2CC2)n2nc(-c3ccc([C@H]4C[C@@H]4C(=O)NCC(F)F)cc3F)cc2n1.
What is the InChIKey of trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide?
The InChIKey is BBUGDNGQSWSHBG-YARGXFNKSA-N. The full InChI is InChI=1S/C32H29F4N5O2/c1-16-19-4-2-3-5-20(19)25(34)15-40(16)32(43)27-12-28(17-6-7-17)41-30(38-27)13-26(39-41)21-9-8-18(10-24(21)33)22-11-23(22)31(42)37-14-29(35)36/h2-5,8-10,12-13,16-17,22-23,25,29H,6-7,11,14-15H2,1H3,(H,37,42)/t16-,22-,23+,25-/m1/s1.
What are the key properties of trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide?
trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide has a molecular weight of 591.61 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 170006996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).