trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide

C28H25F2N5O2S — CID 155284346

IUPACtrans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide
SMILESC[C@@H]1c2cc(F)sc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc([C@H]4C[C@@H]4C(N)=O)cc3F)cc2n1
InChIInChI=1S/C28H25F2N5O2S/c1-13-17-10-25(30)38-24(17)6-7-34(13)28(37)22-11-23(14-2-3-14)35-26(32-22)12-21(33-35)16-5-4-15(8-20(16)29)18-9-19(18)27(31)36/h4-5,8,10-14,18-19H,2-3,6-7,9H2,1H3,(H2,31,36)/t13-,18-,19+/m1/s1
InChIKeyKYNJGUXQYQQQJP-ZNOIYHFQSA-N
MW533.60 g/mol
LogP4.96
Rot. Bonds5

About trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide (PubChem CID 155284346) has the molecular formula C28H25F2N5O2S and a molecular weight of 533.60 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide
PubChem CID155284346
Molecular FormulaC28H25F2N5O2S
Molecular Weight533.60 g/mol
Exact Mass533.17
IUPAC Nametrans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide
SMILESC[C@@H]1c2cc(F)sc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc([C@H]4C[C@@H]4C(N)=O)cc3F)cc2n1
InChIInChI=1S/C28H25F2N5O2S/c1-13-17-10-25(30)38-24(17)6-7-34(13)28(37)22-11-23(14-2-3-14)35-26(32-22)12-21(33-35)16-5-4-15(8-20(16)29)18-9-19(18)27(31)36/h4-5,8,10-14,18-19H,2-3,6-7,9H2,1H3,(H2,31,36)/t13-,18-,19+/m1/s1
InChIKeyKYNJGUXQYQQQJP-ZNOIYHFQSA-N
XLogP4.96
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]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-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide (CID 155284346) is trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide is C[C@@H]1c2cc(F)sc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc([C@H]4C[C@@H]4C(N)=O)cc3F)cc2n1.
What is the InChIKey of trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide?
The InChIKey is KYNJGUXQYQQQJP-ZNOIYHFQSA-N. The full InChI is InChI=1S/C28H25F2N5O2S/c1-13-17-10-25(30)38-24(17)6-7-34(13)28(37)22-11-23(14-2-3-14)35-26(32-22)12-21(33-35)16-5-4-15(8-20(16)29)18-9-19(18)27(31)36/h4-5,8,10-14,18-19H,2-3,6-7,9H2,1H3,(H2,31,36)/t13-,18-,19+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide has a molecular weight of 533.60 g/mol, XLogP of 4.96, 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-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 155284346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).