trans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid

C33H27F2N5O3 — CID 170007269

IUPACtrans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cccc(-c2cc(C(=O)N3C[C@@H](F)c4ccccc4[C@H]3C)nc3cc(-c4ccc([C@H]5C[C@@H]5C(=O)O)cc4F)nn23)n1
InChIInChI=1S/C33H27F2N5O3/c1-17-6-5-9-27(36-17)30-14-29(32(41)39-16-26(35)21-8-4-3-7-20(21)18(39)2)37-31-15-28(38-40(30)31)22-11-10-19(12-25(22)34)23-13-24(23)33(42)43/h3-12,14-15,18,23-24,26H,13,16H2,1-2H3,(H,42,43)/t18-,23-,24+,26-/m1/s1
InChIKeyNTPBFWRWCYWFKZ-MUWNDDQRSA-N
MW579.61 g/mol
LogP6.32
Rot. Bonds5

About trans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 170007269) has the molecular formula C33H27F2N5O3 and a molecular weight of 579.61 g/mol. Its IUPAC name is trans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID170007269
Molecular FormulaC33H27F2N5O3
Molecular Weight579.61 g/mol
Exact Mass579.21
IUPAC Nametrans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cccc(-c2cc(C(=O)N3C[C@@H](F)c4ccccc4[C@H]3C)nc3cc(-c4ccc([C@H]5C[C@@H]5C(=O)O)cc4F)nn23)n1
InChIInChI=1S/C33H27F2N5O3/c1-17-6-5-9-27(36-17)30-14-29(32(41)39-16-26(35)21-8-4-3-7-20(21)18(39)2)37-31-15-28(38-40(30)31)22-11-10-19(12-25(22)34)23-13-24(23)33(42)43/h3-12,14-15,18,23-24,26H,13,16H2,1-2H3,(H,42,43)/t18-,23-,24+,26-/m1/s1
InChIKeyNTPBFWRWCYWFKZ-MUWNDDQRSA-N
XLogP6.32
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.61
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid (CID 170007269) is trans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid is Cc1cccc(-c2cc(C(=O)N3C[C@@H](F)c4ccccc4[C@H]3C)nc3cc(-c4ccc([C@H]5C[C@@H]5C(=O)O)cc4F)nn23)n1.
What is the InChIKey of trans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is NTPBFWRWCYWFKZ-MUWNDDQRSA-N. The full InChI is InChI=1S/C33H27F2N5O3/c1-17-6-5-9-27(36-17)30-14-29(32(41)39-16-26(35)21-8-4-3-7-20(21)18(39)2)37-31-15-28(38-40(30)31)22-11-10-19(12-25(22)34)23-13-24(23)33(42)43/h3-12,14-15,18,23-24,26H,13,16H2,1-2H3,(H,42,43)/t18-,23-,24+,26-/m1/s1.
What are the key properties of trans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 579.61 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 170007269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).