N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[(4-fluorophenyl)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

C27H35FN4O3 — CID 28963110

IUPACN-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[(4-fluorophenyl)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)NCc3ccc(F)cc3)CC[C@@]2(C)CC[C@@H]1NC(=O)c1cncnc1
InChIInChI=1S/C27H35FN4O3/c1-16(25(34)31-12-18-4-6-20(28)7-5-18)21-8-10-27(3)11-9-22(17(2)23(27)24(21)33)32-26(35)19-13-29-15-30-14-19/h4-7,13-17,21-24,33H,8-12H2,1-3H3,(H,31,34)(H,32,35)/t16-,17+,21-,22-,23+,24-,27-/m0/s1
InChIKeyFNWGALDAHQOJIU-RTTNQGBCSA-N
MW482.60 g/mol
LogP3.49
Rot. Bonds6

About N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[(4-fluorophenyl)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-[(4-fluorophenyl)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 28963110) has the molecular formula C27H35FN4O3 and a molecular weight of 482.60 g/mol. Its IUPAC name is N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[(4-fluorophenyl)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-[(4-fluorophenyl)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 CID28963110
Molecular FormulaC27H35FN4O3
Molecular Weight482.60 g/mol
Exact Mass482.27
IUPAC NameN-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[(4-fluorophenyl)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)NCc3ccc(F)cc3)CC[C@@]2(C)CC[C@@H]1NC(=O)c1cncnc1
InChIInChI=1S/C27H35FN4O3/c1-16(25(34)31-12-18-4-6-20(28)7-5-18)21-8-10-27(3)11-9-22(17(2)23(27)24(21)33)32-26(35)19-13-29-15-30-14-19/h4-7,13-17,21-24,33H,8-12H2,1-3H3,(H,31,34)(H,32,35)/t16-,17+,21-,22-,23+,24-,27-/m0/s1
InChIKeyFNWGALDAHQOJIU-RTTNQGBCSA-N
XLogP3.49
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[(4-fluorophenyl)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-[(4-fluorophenyl)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-[(4-fluorophenyl)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 28963110) is N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[(4-fluorophenyl)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-[(4-fluorophenyl)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-[(4-fluorophenyl)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)NCc3ccc(F)cc3)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-[(4-fluorophenyl)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 FNWGALDAHQOJIU-RTTNQGBCSA-N. The full InChI is InChI=1S/C27H35FN4O3/c1-16(25(34)31-12-18-4-6-20(28)7-5-18)21-8-10-27(3)11-9-22(17(2)23(27)24(21)33)32-26(35)19-13-29-15-30-14-19/h4-7,13-17,21-24,33H,8-12H2,1-3H3,(H,31,34)(H,32,35)/t16-,17+,21-,22-,23+,24-,27-/m0/s1.
What are the key properties of N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[(4-fluorophenyl)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-[(4-fluorophenyl)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 482.60 g/mol, XLogP of 3.49, 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-[(4-fluorophenyl)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 28963110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).