trans-ethyl (1S,2S)-2-[3-fluoro-4-[5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate

C34H29F2N5O3 — CID 170009048

IUPACtrans-ethyl (1S,2S)-2-[3-fluoro-4-[5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(-c2cc3nc(C(=O)N4CC(F)c5ccccc5[C@H]4C)cc(-c4ccccn4)n3n2)c(F)c1
InChIInChI=1S/C34H29F2N5O3/c1-3-44-34(43)25-15-24(25)20-11-12-23(26(35)14-20)29-17-32-38-30(16-31(41(32)39-29)28-10-6-7-13-37-28)33(42)40-18-27(36)22-9-5-4-8-21(22)19(40)2/h4-14,16-17,19,24-25,27H,3,15,18H2,1-2H3/t19-,24-,25+,27?/m1/s1
InChIKeyKFPISUGAIBEPMC-BPPJYMJOSA-N
MW593.63 g/mol
LogP6.49
Rot. Bonds6

About trans-ethyl (1S,2S)-2-[3-fluoro-4-[5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[3-fluoro-4-[5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate (PubChem CID 170009048) has the molecular formula C34H29F2N5O3 and a molecular weight of 593.63 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[3-fluoro-4-[5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[3-fluoro-4-[5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate
PubChem CID170009048
Molecular FormulaC34H29F2N5O3
Molecular Weight593.63 g/mol
Exact Mass593.22
IUPAC Nametrans-ethyl (1S,2S)-2-[3-fluoro-4-[5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(-c2cc3nc(C(=O)N4CC(F)c5ccccc5[C@H]4C)cc(-c4ccccn4)n3n2)c(F)c1
InChIInChI=1S/C34H29F2N5O3/c1-3-44-34(43)25-15-24(25)20-11-12-23(26(35)14-20)29-17-32-38-30(16-31(41(32)39-29)28-10-6-7-13-37-28)33(42)40-18-27(36)22-9-5-4-8-21(22)19(40)2/h4-14,16-17,19,24-25,27H,3,15,18H2,1-2H3/t19-,24-,25+,27?/m1/s1
InChIKeyKFPISUGAIBEPMC-BPPJYMJOSA-N
XLogP6.49
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.63
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze trans-ethyl (1S,2S)-2-[3-fluoro-4-[5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[3-fluoro-4-[5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[3-fluoro-4-[5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate (CID 170009048) is trans-ethyl (1S,2S)-2-[3-fluoro-4-[5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[3-fluoro-4-[5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[3-fluoro-4-[5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1ccc(-c2cc3nc(C(=O)N4CC(F)c5ccccc5[C@H]4C)cc(-c4ccccn4)n3n2)c(F)c1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[3-fluoro-4-[5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is KFPISUGAIBEPMC-BPPJYMJOSA-N. The full InChI is InChI=1S/C34H29F2N5O3/c1-3-44-34(43)25-15-24(25)20-11-12-23(26(35)14-20)29-17-32-38-30(16-31(41(32)39-29)28-10-6-7-13-37-28)33(42)40-18-27(36)22-9-5-4-8-21(22)19(40)2/h4-14,16-17,19,24-25,27H,3,15,18H2,1-2H3/t19-,24-,25+,27?/m1/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[3-fluoro-4-[5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[3-fluoro-4-[5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 593.63 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[3-fluoro-4-[5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 170009048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).