N-[[(2R,3R,4R,5R)-6-[3-(cyclopentylmethyl)cyclopentyl]-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide

C34H40F3N5O4 — CID 167221339

IUPACN-[[(2R,3R,4R,5R)-6-[3-(cyclopentylmethyl)cyclopentyl]-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide
SMILESO=C(NC[C@H]1OC(C2CCC(CC3CCCC3)C2)[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccc(-c2ccccc2)nc1
InChIInChI=1S/C34H40F3N5O4/c35-34(36,37)27-18-38-19-28(41-27)42-29-31(44)30(43)26(46-32(29)23-11-10-21(15-23)14-20-6-4-5-7-20)17-40-33(45)24-12-13-25(39-16-24)22-8-2-1-3-9-22/h1-3,8-9,12-13,16,18-21,23,26,29-32,43-44H,4-7,10-11,14-15,17H2,(H,40,45)(H,41,42)/t21?,23?,26-,29-,30+,31-,32?/m1/s1
InChIKeyOCLNGXCMTCMBQE-KAIVFBJLSA-N
MW639.72 g/mol
LogP5.25
Rot. Bonds9

About N-[[(2R,3R,4R,5R)-6-[3-(cyclopentylmethyl)cyclopentyl]-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide

N-[[(2R,3R,4R,5R)-6-[3-(cyclopentylmethyl)cyclopentyl]-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide (PubChem CID 167221339) has the molecular formula C34H40F3N5O4 and a molecular weight of 639.72 g/mol. Its IUPAC name is N-[[(2R,3R,4R,5R)-6-[3-(cyclopentylmethyl)cyclopentyl]-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5R)-6-[3-(cyclopentylmethyl)cyclopentyl]-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide
PubChem CID167221339
Molecular FormulaC34H40F3N5O4
Molecular Weight639.72 g/mol
Exact Mass639.30
IUPAC NameN-[[(2R,3R,4R,5R)-6-[3-(cyclopentylmethyl)cyclopentyl]-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide
SMILESO=C(NC[C@H]1OC(C2CCC(CC3CCCC3)C2)[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccc(-c2ccccc2)nc1
InChIInChI=1S/C34H40F3N5O4/c35-34(36,37)27-18-38-19-28(41-27)42-29-31(44)30(43)26(46-32(29)23-11-10-21(15-23)14-20-6-4-5-7-20)17-40-33(45)24-12-13-25(39-16-24)22-8-2-1-3-9-22/h1-3,8-9,12-13,16,18-21,23,26,29-32,43-44H,4-7,10-11,14-15,17H2,(H,40,45)(H,41,42)/t21?,23?,26-,29-,30+,31-,32?/m1/s1
InChIKeyOCLNGXCMTCMBQE-KAIVFBJLSA-N
XLogP5.25
TPSA129.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.72
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R,5R)-6-[3-(cyclopentylmethyl)cyclopentyl]-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide?
The IUPAC name of N-[[(2R,3R,4R,5R)-6-[3-(cyclopentylmethyl)cyclopentyl]-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide (CID 167221339) is N-[[(2R,3R,4R,5R)-6-[3-(cyclopentylmethyl)cyclopentyl]-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide.
What is the SMILES notation for N-[[(2R,3R,4R,5R)-6-[3-(cyclopentylmethyl)cyclopentyl]-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide?
The canonical SMILES for N-[[(2R,3R,4R,5R)-6-[3-(cyclopentylmethyl)cyclopentyl]-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide is O=C(NC[C@H]1OC(C2CCC(CC3CCCC3)C2)[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccc(-c2ccccc2)nc1.
What is the InChIKey of N-[[(2R,3R,4R,5R)-6-[3-(cyclopentylmethyl)cyclopentyl]-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide?
The InChIKey is OCLNGXCMTCMBQE-KAIVFBJLSA-N. The full InChI is InChI=1S/C34H40F3N5O4/c35-34(36,37)27-18-38-19-28(41-27)42-29-31(44)30(43)26(46-32(29)23-11-10-21(15-23)14-20-6-4-5-7-20)17-40-33(45)24-12-13-25(39-16-24)22-8-2-1-3-9-22/h1-3,8-9,12-13,16,18-21,23,26,29-32,43-44H,4-7,10-11,14-15,17H2,(H,40,45)(H,41,42)/t21?,23?,26-,29-,30+,31-,32?/m1/s1.
What are the key properties of N-[[(2R,3R,4R,5R)-6-[3-(cyclopentylmethyl)cyclopentyl]-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide?
N-[[(2R,3R,4R,5R)-6-[3-(cyclopentylmethyl)cyclopentyl]-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide has a molecular weight of 639.72 g/mol, XLogP of 5.25, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4R,5R)-6-[3-(cyclopentylmethyl)cyclopentyl]-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide is sourced from PubChem (CID 167221339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).