3-[[7-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-10-methoxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one

C37H47F2N5O4 — CID 165142037

IUPAC3-[[7-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-10-methoxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one
SMILESCOc1ccccc1-c1cc(=O)n(CC2(OC)CCN(C(=O)N3CC[C@@H](NC(C)C)C[C@H]3c3cc(F)ccc3F)CC23CCCC3)cn1
InChIInChI=1S/C37H47F2N5O4/c1-25(2)41-27-13-17-44(32(20-27)29-19-26(38)11-12-30(29)39)35(46)42-18-16-37(48-4,36(22-42)14-7-8-15-36)23-43-24-40-31(21-34(43)45)28-9-5-6-10-33(28)47-3/h5-6,9-12,19,21,24-25,27,32,41H,7-8,13-18,20,22-23H2,1-4H3/t27-,32+,37?/m1/s1
InChIKeyZHNAPGWTVOADRW-HPDQIWMSSA-N
MW663.81 g/mol
LogP6.17
Rot. Bonds8

About 3-[[7-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-10-methoxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one

3-[[7-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-10-methoxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one (PubChem CID 165142037) has the molecular formula C37H47F2N5O4 and a molecular weight of 663.81 g/mol. Its IUPAC name is 3-[[7-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-10-methoxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[7-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-10-methoxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one
PubChem CID165142037
Molecular FormulaC37H47F2N5O4
Molecular Weight663.81 g/mol
Exact Mass663.36
IUPAC Name3-[[7-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-10-methoxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one
SMILESCOc1ccccc1-c1cc(=O)n(CC2(OC)CCN(C(=O)N3CC[C@@H](NC(C)C)C[C@H]3c3cc(F)ccc3F)CC23CCCC3)cn1
InChIInChI=1S/C37H47F2N5O4/c1-25(2)41-27-13-17-44(32(20-27)29-19-26(38)11-12-30(29)39)35(46)42-18-16-37(48-4,36(22-42)14-7-8-15-36)23-43-24-40-31(21-34(43)45)28-9-5-6-10-33(28)47-3/h5-6,9-12,19,21,24-25,27,32,41H,7-8,13-18,20,22-23H2,1-4H3/t27-,32+,37?/m1/s1
InChIKeyZHNAPGWTVOADRW-HPDQIWMSSA-N
XLogP6.17
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.81
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[7-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-10-methoxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-10-methoxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one?
The IUPAC name of 3-[[7-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-10-methoxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one (CID 165142037) is 3-[[7-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-10-methoxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[7-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-10-methoxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one?
The canonical SMILES for 3-[[7-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-10-methoxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one is COc1ccccc1-c1cc(=O)n(CC2(OC)CCN(C(=O)N3CC[C@@H](NC(C)C)C[C@H]3c3cc(F)ccc3F)CC23CCCC3)cn1.
What is the InChIKey of 3-[[7-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-10-methoxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one?
The InChIKey is ZHNAPGWTVOADRW-HPDQIWMSSA-N. The full InChI is InChI=1S/C37H47F2N5O4/c1-25(2)41-27-13-17-44(32(20-27)29-19-26(38)11-12-30(29)39)35(46)42-18-16-37(48-4,36(22-42)14-7-8-15-36)23-43-24-40-31(21-34(43)45)28-9-5-6-10-33(28)47-3/h5-6,9-12,19,21,24-25,27,32,41H,7-8,13-18,20,22-23H2,1-4H3/t27-,32+,37?/m1/s1.
What are the key properties of 3-[[7-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-10-methoxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one?
3-[[7-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-10-methoxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one has a molecular weight of 663.81 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-10-methoxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one is sourced from PubChem (CID 165142037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).