1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]propan-2-yl]-N-cyclopropylpiperidine-4-sulfonamide

C38H48F3N9O2S2 — CID 138497706

IUPAC1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]propan-2-yl]-N-cyclopropylpiperidine-4-sulfonamide
SMILESCNc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5C[C@H](C)N5CCC(S(=O)(=O)NC6CC6)CC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C38H48F3N9O2S2/c1-24(48-12-8-30(9-13-48)54(51,52)46-27-5-6-27)20-50-28(19-42)16-31-25(2)26(4-7-33(31)50)21-47-14-10-37(22-47)11-15-49(23-37)34-32-17-29(18-38(39,40)41)53-35(32)45-36(43-3)44-34/h4,7,16-17,24,27,30,46H,5-6,8-15,18,20-23H2,1-3H3,(H,43,44,45)/t24-,37?/m0/s1
InChIKeyWLYCRACQOPQVJK-OISKDISKSA-N
MW783.99 g/mol
LogP6.01
Rot. Bonds11

About 1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]propan-2-yl]-N-cyclopropylpiperidine-4-sulfonamide

1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]propan-2-yl]-N-cyclopropylpiperidine-4-sulfonamide (PubChem CID 138497706) has the molecular formula C38H48F3N9O2S2 and a molecular weight of 783.99 g/mol. Its IUPAC name is 1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]propan-2-yl]-N-cyclopropylpiperidine-4-sulfonamide.

Molecular Properties

Compound Name1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]propan-2-yl]-N-cyclopropylpiperidine-4-sulfonamide
PubChem CID138497706
Molecular FormulaC38H48F3N9O2S2
Molecular Weight783.99 g/mol
Exact Mass783.33
IUPAC Name1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]propan-2-yl]-N-cyclopropylpiperidine-4-sulfonamide
SMILESCNc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5C[C@H](C)N5CCC(S(=O)(=O)NC6CC6)CC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C38H48F3N9O2S2/c1-24(48-12-8-30(9-13-48)54(51,52)46-27-5-6-27)20-50-28(19-42)16-31-25(2)26(4-7-33(31)50)21-47-14-10-37(22-47)11-15-49(23-37)34-32-17-29(18-38(39,40)41)53-35(32)45-36(43-3)44-34/h4,7,16-17,24,27,30,46H,5-6,8-15,18,20-23H2,1-3H3,(H,43,44,45)/t24-,37?/m0/s1
InChIKeyWLYCRACQOPQVJK-OISKDISKSA-N
XLogP6.01
TPSA122.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.99
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]propan-2-yl]-N-cyclopropylpiperidine-4-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]propan-2-yl]-N-cyclopropylpiperidine-4-sulfonamide?
The IUPAC name of 1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]propan-2-yl]-N-cyclopropylpiperidine-4-sulfonamide (CID 138497706) is 1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]propan-2-yl]-N-cyclopropylpiperidine-4-sulfonamide.
What is the SMILES notation for 1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]propan-2-yl]-N-cyclopropylpiperidine-4-sulfonamide?
The canonical SMILES for 1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]propan-2-yl]-N-cyclopropylpiperidine-4-sulfonamide is CNc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5C[C@H](C)N5CCC(S(=O)(=O)NC6CC6)CC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1.
What is the InChIKey of 1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]propan-2-yl]-N-cyclopropylpiperidine-4-sulfonamide?
The InChIKey is WLYCRACQOPQVJK-OISKDISKSA-N. The full InChI is InChI=1S/C38H48F3N9O2S2/c1-24(48-12-8-30(9-13-48)54(51,52)46-27-5-6-27)20-50-28(19-42)16-31-25(2)26(4-7-33(31)50)21-47-14-10-37(22-47)11-15-49(23-37)34-32-17-29(18-38(39,40)41)53-35(32)45-36(43-3)44-34/h4,7,16-17,24,27,30,46H,5-6,8-15,18,20-23H2,1-3H3,(H,43,44,45)/t24-,37?/m0/s1.
What are the key properties of 1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]propan-2-yl]-N-cyclopropylpiperidine-4-sulfonamide?
1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]propan-2-yl]-N-cyclopropylpiperidine-4-sulfonamide has a molecular weight of 783.99 g/mol, XLogP of 6.01, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]propan-2-yl]-N-cyclopropylpiperidine-4-sulfonamide is sourced from PubChem (CID 138497706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).