trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-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

C28H26FN5O2S — CID 155284318

IUPACtrans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-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]1c2ccsc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc([C@H]4C[C@@H]4C(N)=O)cc3F)cc2n1
InChIInChI=1S/C28H26FN5O2S/c1-14-17-7-9-37-25(17)6-8-33(14)28(36)23-12-24(15-2-3-15)34-26(31-23)13-22(32-34)18-5-4-16(10-21(18)29)19-11-20(19)27(30)35/h4-5,7,9-10,12-15,19-20H,2-3,6,8,11H2,1H3,(H2,30,35)/t14-,19-,20+/m1/s1
InChIKeyXJHYWTDNUYTTMM-XMCHAPAWSA-N
MW515.61 g/mol
LogP4.82
Rot. Bonds5

About trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-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)-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 155284318) has the molecular formula C28H26FN5O2S and a molecular weight of 515.61 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-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)-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 CID155284318
Molecular FormulaC28H26FN5O2S
Molecular Weight515.61 g/mol
Exact Mass515.18
IUPAC Nametrans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-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]1c2ccsc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc([C@H]4C[C@@H]4C(N)=O)cc3F)cc2n1
InChIInChI=1S/C28H26FN5O2S/c1-14-17-7-9-37-25(17)6-8-33(14)28(36)23-12-24(15-2-3-15)34-26(31-23)13-22(32-34)18-5-4-16(10-21(18)29)19-11-20(19)27(30)35/h4-5,7,9-10,12-15,19-20H,2-3,6,8,11H2,1H3,(H2,30,35)/t14-,19-,20+/m1/s1
InChIKeyXJHYWTDNUYTTMM-XMCHAPAWSA-N
XLogP4.82
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-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)-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)-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 155284318) is trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-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)-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)-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]1c2ccsc2CCN1C(=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)-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 XJHYWTDNUYTTMM-XMCHAPAWSA-N. The full InChI is InChI=1S/C28H26FN5O2S/c1-14-17-7-9-37-25(17)6-8-33(14)28(36)23-12-24(15-2-3-15)34-26(31-23)13-22(32-34)18-5-4-16(10-21(18)29)19-11-20(19)27(30)35/h4-5,7,9-10,12-15,19-20H,2-3,6,8,11H2,1H3,(H2,30,35)/t14-,19-,20+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-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)-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 515.61 g/mol, XLogP of 4.82, 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)-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 155284318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).