2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide

C35H38F3N7O3 — CID 178084346

IUPAC2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide
SMILESCOc1nc(CC(N)=O)nc(C)c1-c1ccc(CC2CC2)c(N2CC[C@]3(C[C@@H]2C)N=C(c2ccc(C(F)(F)F)nc2C2CC2)NC3=O)c1
InChIInChI=1S/C35H38F3N7O3/c1-18-17-34(33(47)43-31(44-34)24-10-11-26(35(36,37)38)41-30(24)21-6-7-21)12-13-45(18)25-15-23(9-8-22(25)14-20-4-5-20)29-19(2)40-28(16-27(39)46)42-32(29)48-3/h8-11,15,18,20-21H,4-7,12-14,16-17H2,1-3H3,(H2,39,46)(H,43,44,47)/t18-,34+/m0/s1
InChIKeyWEAYJQCIQLXMJL-USXNREEHSA-N
MW661.73 g/mol
LogP5.04
Rot. Bonds9

About 2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide

2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide (PubChem CID 178084346) has the molecular formula C35H38F3N7O3 and a molecular weight of 661.73 g/mol. Its IUPAC name is 2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide.

Molecular Properties

Compound Name2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide
PubChem CID178084346
Molecular FormulaC35H38F3N7O3
Molecular Weight661.73 g/mol
Exact Mass661.30
IUPAC Name2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide
SMILESCOc1nc(CC(N)=O)nc(C)c1-c1ccc(CC2CC2)c(N2CC[C@]3(C[C@@H]2C)N=C(c2ccc(C(F)(F)F)nc2C2CC2)NC3=O)c1
InChIInChI=1S/C35H38F3N7O3/c1-18-17-34(33(47)43-31(44-34)24-10-11-26(35(36,37)38)41-30(24)21-6-7-21)12-13-45(18)25-15-23(9-8-22(25)14-20-4-5-20)29-19(2)40-28(16-27(39)46)42-32(29)48-3/h8-11,15,18,20-21H,4-7,12-14,16-17H2,1-3H3,(H2,39,46)(H,43,44,47)/t18-,34+/m0/s1
InChIKeyWEAYJQCIQLXMJL-USXNREEHSA-N
XLogP5.04
TPSA135.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.73
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide?
The IUPAC name of 2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide (CID 178084346) is 2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide.
What is the SMILES notation for 2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide?
The canonical SMILES for 2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide is COc1nc(CC(N)=O)nc(C)c1-c1ccc(CC2CC2)c(N2CC[C@]3(C[C@@H]2C)N=C(c2ccc(C(F)(F)F)nc2C2CC2)NC3=O)c1.
What is the InChIKey of 2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide?
The InChIKey is WEAYJQCIQLXMJL-USXNREEHSA-N. The full InChI is InChI=1S/C35H38F3N7O3/c1-18-17-34(33(47)43-31(44-34)24-10-11-26(35(36,37)38)41-30(24)21-6-7-21)12-13-45(18)25-15-23(9-8-22(25)14-20-4-5-20)29-19(2)40-28(16-27(39)46)42-32(29)48-3/h8-11,15,18,20-21H,4-7,12-14,16-17H2,1-3H3,(H2,39,46)(H,43,44,47)/t18-,34+/m0/s1.
What are the key properties of 2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide?
2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide has a molecular weight of 661.73 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(cyclopropylmethyl)-3-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]phenyl]-4-methoxy-6-methylpyrimidin-2-yl]acetamide is sourced from PubChem (CID 178084346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).