N-[2-[(1S,2S)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide

C25H31N7O — CID 70791771

IUPACN-[2-[(1S,2S)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide
SMILESCC(=O)N(CC[C@@H]1C[C@@H]1C1CCN(c2ncc(C)cn2)CC1)c1ccc(-n2cnnc2)cc1
InChIInChI=1S/C25H31N7O/c1-18-14-26-25(27-15-18)30-10-7-20(8-11-30)24-13-21(24)9-12-32(19(2)33)23-5-3-22(4-6-23)31-16-28-29-17-31/h3-6,14-17,20-21,24H,7-13H2,1-2H3/t21-,24-/m1/s1
InChIKeyDVBFQFADAOIMHA-ZJSXRUAMSA-N
MW445.57 g/mol
LogP3.66
Rot. Bonds7

About N-[2-[(1S,2S)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide

N-[2-[(1S,2S)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide (PubChem CID 70791771) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[2-[(1S,2S)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(1S,2S)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide
PubChem CID70791771
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC NameN-[2-[(1S,2S)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide
SMILESCC(=O)N(CC[C@@H]1C[C@@H]1C1CCN(c2ncc(C)cn2)CC1)c1ccc(-n2cnnc2)cc1
InChIInChI=1S/C25H31N7O/c1-18-14-26-25(27-15-18)30-10-7-20(8-11-30)24-13-21(24)9-12-32(19(2)33)23-5-3-22(4-6-23)31-16-28-29-17-31/h3-6,14-17,20-21,24H,7-13H2,1-2H3/t21-,24-/m1/s1
InChIKeyDVBFQFADAOIMHA-ZJSXRUAMSA-N
XLogP3.66
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-4-(1,2,4-triazol-4-yl)aniline;N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide
CID 161477296
1-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-1-[5-methyl-6-(1-methylcyclopropyl)-3-pyridinyl]urea
CID 50939924
tert-butyl N-(5-amino-3-methyl-2-pyridinyl)-N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]carbamate
CID 77439289
2-[(2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanol
CID 126694308
2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanol
CID 124563475
N-[5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-pyridinyl]acetamide
CID 50940280
[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methanol
CID 89484385
5-methyl-2-[4-[(1R,2R)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 71135257
N-(4-methylphenyl)-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 113123989
N-[5-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-3-methyl-2-pyridinyl]-2,2-dimethylpropanamide
CID 75586465
1-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]propan-1-one
CID 78097415
2-[4-[2-[2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2,6-difluorophenyl]acetic acid
CID 123604087

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,2S)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide?
The IUPAC name of N-[2-[(1S,2S)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide (CID 70791771) is N-[2-[(1S,2S)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide.
What is the SMILES notation for N-[2-[(1S,2S)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide?
The canonical SMILES for N-[2-[(1S,2S)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide is CC(=O)N(CC[C@@H]1C[C@@H]1C1CCN(c2ncc(C)cn2)CC1)c1ccc(-n2cnnc2)cc1.
What is the InChIKey of N-[2-[(1S,2S)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide?
The InChIKey is DVBFQFADAOIMHA-ZJSXRUAMSA-N. The full InChI is InChI=1S/C25H31N7O/c1-18-14-26-25(27-15-18)30-10-7-20(8-11-30)24-13-21(24)9-12-32(19(2)33)23-5-3-22(4-6-23)31-16-28-29-17-31/h3-6,14-17,20-21,24H,7-13H2,1-2H3/t21-,24-/m1/s1.
What are the key properties of N-[2-[(1S,2S)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide?
N-[2-[(1S,2S)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide has a molecular weight of 445.57 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,2S)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide is sourced from PubChem (CID 70791771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).