[(3S)-3-[2-[[(3S)-1-(5-tert-butylfuran-2-carbonyl)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methyl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(3-cyclopropyl-4-fluorophenyl)methanone

C42H43F5N10O3 — CID 142341083

IUPAC[(3S)-3-[2-[[(3S)-1-(5-tert-butylfuran-2-carbonyl)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methyl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(3-cyclopropyl-4-fluorophenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(Cc3nc4nc(C(F)F)cc([C@H]5CCCN(C(=O)c6ccc(F)c(C7CC7)c6)C5)n4n3)[C@H](c3cc(C(F)F)nc4ncnn34)C2)o1
InChIInChI=1S/C42H43F5N10O3/c1-42(2,3)34-11-10-33(60-34)39(59)55-14-12-23(27(20-55)32-18-30(37(46)47)50-40-48-21-49-56(32)40)16-35-52-41-51-29(36(44)45)17-31(57(41)53-35)25-5-4-13-54(19-25)38(58)24-8-9-28(43)26(15-24)22-6-7-22/h8-11,15,17-18,21-23,25,27,36-37H,4-7,12-14,16,19-20H2,1-3H3/t23?,25-,27+/m0/s1
InChIKeyKAFAUQOQZPMRGM-REMYDKQKSA-N
MW830.86 g/mol
LogP7.85
Rot. Bonds9

About [(3S)-3-[2-[[(3S)-1-(5-tert-butylfuran-2-carbonyl)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methyl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(3-cyclopropyl-4-fluorophenyl)methanone

[(3S)-3-[2-[[(3S)-1-(5-tert-butylfuran-2-carbonyl)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methyl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(3-cyclopropyl-4-fluorophenyl)methanone (PubChem CID 142341083) has the molecular formula C42H43F5N10O3 and a molecular weight of 830.86 g/mol. Its IUPAC name is [(3S)-3-[2-[[(3S)-1-(5-tert-butylfuran-2-carbonyl)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methyl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(3-cyclopropyl-4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[2-[[(3S)-1-(5-tert-butylfuran-2-carbonyl)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methyl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(3-cyclopropyl-4-fluorophenyl)methanone
PubChem CID142341083
Molecular FormulaC42H43F5N10O3
Molecular Weight830.86 g/mol
Exact Mass830.34
IUPAC Name[(3S)-3-[2-[[(3S)-1-(5-tert-butylfuran-2-carbonyl)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methyl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(3-cyclopropyl-4-fluorophenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(Cc3nc4nc(C(F)F)cc([C@H]5CCCN(C(=O)c6ccc(F)c(C7CC7)c6)C5)n4n3)[C@H](c3cc(C(F)F)nc4ncnn34)C2)o1
InChIInChI=1S/C42H43F5N10O3/c1-42(2,3)34-11-10-33(60-34)39(59)55-14-12-23(27(20-55)32-18-30(37(46)47)50-40-48-21-49-56(32)40)16-35-52-41-51-29(36(44)45)17-31(57(41)53-35)25-5-4-13-54(19-25)38(58)24-8-9-28(43)26(15-24)22-6-7-22/h8-11,15,17-18,21-23,25,27,36-37H,4-7,12-14,16,19-20H2,1-3H3/t23?,25-,27+/m0/s1
InChIKeyKAFAUQOQZPMRGM-REMYDKQKSA-N
XLogP7.85
TPSA139.92 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.86
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [(3S)-3-[2-[[(3S)-1-(5-tert-butylfuran-2-carbonyl)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methyl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(3-cyclopropyl-4-fluorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[2-[[(3S)-1-(5-tert-butylfuran-2-carbonyl)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methyl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(3-cyclopropyl-4-fluorophenyl)methanone?
The IUPAC name of [(3S)-3-[2-[[(3S)-1-(5-tert-butylfuran-2-carbonyl)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methyl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(3-cyclopropyl-4-fluorophenyl)methanone (CID 142341083) is [(3S)-3-[2-[[(3S)-1-(5-tert-butylfuran-2-carbonyl)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methyl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(3-cyclopropyl-4-fluorophenyl)methanone.
What is the SMILES notation for [(3S)-3-[2-[[(3S)-1-(5-tert-butylfuran-2-carbonyl)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methyl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(3-cyclopropyl-4-fluorophenyl)methanone?
The canonical SMILES for [(3S)-3-[2-[[(3S)-1-(5-tert-butylfuran-2-carbonyl)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methyl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(3-cyclopropyl-4-fluorophenyl)methanone is CC(C)(C)c1ccc(C(=O)N2CCC(Cc3nc4nc(C(F)F)cc([C@H]5CCCN(C(=O)c6ccc(F)c(C7CC7)c6)C5)n4n3)[C@H](c3cc(C(F)F)nc4ncnn34)C2)o1.
What is the InChIKey of [(3S)-3-[2-[[(3S)-1-(5-tert-butylfuran-2-carbonyl)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methyl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(3-cyclopropyl-4-fluorophenyl)methanone?
The InChIKey is KAFAUQOQZPMRGM-REMYDKQKSA-N. The full InChI is InChI=1S/C42H43F5N10O3/c1-42(2,3)34-11-10-33(60-34)39(59)55-14-12-23(27(20-55)32-18-30(37(46)47)50-40-48-21-49-56(32)40)16-35-52-41-51-29(36(44)45)17-31(57(41)53-35)25-5-4-13-54(19-25)38(58)24-8-9-28(43)26(15-24)22-6-7-22/h8-11,15,17-18,21-23,25,27,36-37H,4-7,12-14,16,19-20H2,1-3H3/t23?,25-,27+/m0/s1.
What are the key properties of [(3S)-3-[2-[[(3S)-1-(5-tert-butylfuran-2-carbonyl)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methyl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(3-cyclopropyl-4-fluorophenyl)methanone?
[(3S)-3-[2-[[(3S)-1-(5-tert-butylfuran-2-carbonyl)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methyl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(3-cyclopropyl-4-fluorophenyl)methanone has a molecular weight of 830.86 g/mol, XLogP of 7.85, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[2-[[(3S)-1-(5-tert-butylfuran-2-carbonyl)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methyl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(3-cyclopropyl-4-fluorophenyl)methanone is sourced from PubChem (CID 142341083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).