N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide

C27H34F2N4O3 — CID 95222847

IUPACN-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide
SMILESC[C@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)NCc3cc(F)cc(F)c3)CC[C@@]2(C)CC[C@@H]1NC(=O)c1cncnc1
InChIInChI=1S/C27H34F2N4O3/c1-15(25(35)32-11-17-8-19(28)10-20(29)9-17)21-4-6-27(3)7-5-22(16(2)23(27)24(21)34)33-26(36)18-12-30-14-31-13-18/h8-10,12-16,21-24,34H,4-7,11H2,1-3H3,(H,32,35)(H,33,36)/t15-,16+,21-,22-,23+,24-,27-/m0/s1
InChIKeySZKDXKYKXCQZQS-TUPYRDHJSA-N
MW500.59 g/mol
LogP3.63
Rot. Bonds6

About N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide

N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide (PubChem CID 95222847) has the molecular formula C27H34F2N4O3 and a molecular weight of 500.59 g/mol. Its IUPAC name is N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide
PubChem CID95222847
Molecular FormulaC27H34F2N4O3
Molecular Weight500.59 g/mol
Exact Mass500.26
IUPAC NameN-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide
SMILESC[C@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)NCc3cc(F)cc(F)c3)CC[C@@]2(C)CC[C@@H]1NC(=O)c1cncnc1
InChIInChI=1S/C27H34F2N4O3/c1-15(25(35)32-11-17-8-19(28)10-20(29)9-17)21-4-6-27(3)7-5-22(16(2)23(27)24(21)34)33-26(36)18-12-30-14-31-13-18/h8-10,12-16,21-24,34H,4-7,11H2,1-3H3,(H,32,35)(H,33,36)/t15-,16+,21-,22-,23+,24-,27-/m0/s1
InChIKeySZKDXKYKXCQZQS-TUPYRDHJSA-N
XLogP3.63
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide (CID 95222847) is N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide is C[C@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)NCc3cc(F)cc(F)c3)CC[C@@]2(C)CC[C@@H]1NC(=O)c1cncnc1.
What is the InChIKey of N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide?
The InChIKey is SZKDXKYKXCQZQS-TUPYRDHJSA-N. The full InChI is InChI=1S/C27H34F2N4O3/c1-15(25(35)32-11-17-8-19(28)10-20(29)9-17)21-4-6-27(3)7-5-22(16(2)23(27)24(21)34)33-26(36)18-12-30-14-31-13-18/h8-10,12-16,21-24,34H,4-7,11H2,1-3H3,(H,32,35)(H,33,36)/t15-,16+,21-,22-,23+,24-,27-/m0/s1.
What are the key properties of N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide?
N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide has a molecular weight of 500.59 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 95222847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).