tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate

C27H36F5N5O3 — CID 166822451

IUPACtert-butyl N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
SMILESCC(CC(=O)N[C@@H](c1ccn2cc([C@@H](NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2n1)C1CC1)C(F)(F)F
InChIInChI=1S/C27H36F5N5O3/c1-15(27(30,31)32)13-20(38)35-21(16-5-6-16)18-9-12-37-14-19(34-23(37)33-18)22(36-24(39)40-25(2,3)4)17-7-10-26(28,29)11-8-17/h9,12,14-17,21-22H,5-8,10-11,13H2,1-4H3,(H,35,38)(H,36,39)/t15?,21-,22+/m1/s1
InChIKeyKXKPMFMIPZYNQE-LQJNRQTASA-N
MW573.61 g/mol
LogP6.28
Rot. Bonds8

About tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate

tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (PubChem CID 166822451) has the molecular formula C27H36F5N5O3 and a molecular weight of 573.61 g/mol. Its IUPAC name is tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
PubChem CID166822451
Molecular FormulaC27H36F5N5O3
Molecular Weight573.61 g/mol
Exact Mass573.27
IUPAC Nametert-butyl N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
SMILESCC(CC(=O)N[C@@H](c1ccn2cc([C@@H](NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2n1)C1CC1)C(F)(F)F
InChIInChI=1S/C27H36F5N5O3/c1-15(27(30,31)32)13-20(38)35-21(16-5-6-16)18-9-12-37-14-19(34-23(37)33-18)22(36-24(39)40-25(2,3)4)17-7-10-26(28,29)11-8-17/h9,12,14-17,21-22H,5-8,10-11,13H2,1-4H3,(H,35,38)(H,36,39)/t15?,21-,22+/m1/s1
InChIKeyKXKPMFMIPZYNQE-LQJNRQTASA-N
XLogP6.28
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.61
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate with MolForge

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Related Compounds

propan-2-yl N-[2-[5-(cyclopropanecarbonylamino)-2-fluorophenyl]imidazo[1,2-a]pyrimidin-6-yl]carbamate
CID 117618514
tert-butyl N-[4-[3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate
CID 154694562
tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 157030588
tert-butyl N-[(4,4-difluorocyclohexyl)-[7-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 157031372
tert-butyl N-[(4,4-difluorocyclohexyl)-[7-[(1R)-1-[(4,4,4-trifluoro-3-methylbutanoyl)amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 157031417
tert-butyl N-[(S)-[7-[(R)-amino(cyclopropyl)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 163773276
N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-a]pyrimidin-7-yl]-cyclopropylmethyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 163996203
tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 166500364
tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 166500504
tert-butyl N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166500615
tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1R)-2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 166500709
trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
CID 166822353

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (CID 166822451) is tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is CC(CC(=O)N[C@@H](c1ccn2cc([C@@H](NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2n1)C1CC1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
The InChIKey is KXKPMFMIPZYNQE-LQJNRQTASA-N. The full InChI is InChI=1S/C27H36F5N5O3/c1-15(27(30,31)32)13-20(38)35-21(16-5-6-16)18-9-12-37-14-19(34-23(37)33-18)22(36-24(39)40-25(2,3)4)17-7-10-26(28,29)11-8-17/h9,12,14-17,21-22H,5-8,10-11,13H2,1-4H3,(H,35,38)(H,36,39)/t15?,21-,22+/m1/s1.
What are the key properties of tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate has a molecular weight of 573.61 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is sourced from PubChem (CID 166822451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).