N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-a]pyrimidin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide

C21H26F5N5O — CID 166822961

IUPACN-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-a]pyrimidin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide
SMILESN[C@H](c1cn2ccc([C@H](NC(=O)CCC(F)(F)F)C3CC3)nc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C21H26F5N5O/c22-20(23)7-3-12(4-8-20)17(27)15-11-31-10-6-14(28-19(31)29-15)18(13-1-2-13)30-16(32)5-9-21(24,25)26/h6,10-13,17-18H,1-5,7-9,27H2,(H,30,32)/t17-,18+/m0/s1
InChIKeyGLKQZMXEDIPNAN-ZWKOTPCHSA-N
MW459.46 g/mol
LogP4.46
Rot. Bonds7

About N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-a]pyrimidin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide

N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-a]pyrimidin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide (PubChem CID 166822961) has the molecular formula C21H26F5N5O and a molecular weight of 459.46 g/mol. Its IUPAC name is N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-a]pyrimidin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-a]pyrimidin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide
PubChem CID166822961
Molecular FormulaC21H26F5N5O
Molecular Weight459.46 g/mol
Exact Mass459.21
IUPAC NameN-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-a]pyrimidin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide
SMILESN[C@H](c1cn2ccc([C@H](NC(=O)CCC(F)(F)F)C3CC3)nc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C21H26F5N5O/c22-20(23)7-3-12(4-8-20)17(27)15-11-31-10-6-14(28-19(31)29-15)18(13-1-2-13)30-16(32)5-9-21(24,25)26/h6,10-13,17-18H,1-5,7-9,27H2,(H,30,32)/t17-,18+/m0/s1
InChIKeyGLKQZMXEDIPNAN-ZWKOTPCHSA-N
XLogP4.46
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-a]pyrimidin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-a]pyrimidin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-a]pyrimidin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide (CID 166822961) is N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-a]pyrimidin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-a]pyrimidin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-a]pyrimidin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide is N[C@H](c1cn2ccc([C@H](NC(=O)CCC(F)(F)F)C3CC3)nc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-a]pyrimidin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide?
The InChIKey is GLKQZMXEDIPNAN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H26F5N5O/c22-20(23)7-3-12(4-8-20)17(27)15-11-31-10-6-14(28-19(31)29-15)18(13-1-2-13)30-16(32)5-9-21(24,25)26/h6,10-13,17-18H,1-5,7-9,27H2,(H,30,32)/t17-,18+/m0/s1.
What are the key properties of N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-a]pyrimidin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide?
N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-a]pyrimidin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide has a molecular weight of 459.46 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-a]pyrimidin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 166822961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).