3-(cyclopropylmethoxy)-N-[[1-[5-fluoro-2-[3-(triazol-1-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide

C30H32FN7O3 — CID 89471625

IUPAC3-(cyclopropylmethoxy)-N-[[1-[5-fluoro-2-[3-(triazol-1-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide
SMILESCOc1cc(OCC2CC2)cc(C(=O)NCC2CCN(c3nc(-c4cccc(-n5ccnn5)c4)ncc3F)CC2)c1
InChIInChI=1S/C30H32FN7O3/c1-40-25-14-23(15-26(16-25)41-19-21-5-6-21)30(39)33-17-20-7-10-37(11-8-20)29-27(31)18-32-28(35-29)22-3-2-4-24(13-22)38-12-9-34-36-38/h2-4,9,12-16,18,20-21H,5-8,10-11,17,19H2,1H3,(H,33,39)
InChIKeyUPABBKFOUBYQIV-UHFFFAOYSA-N
MW557.63 g/mol
LogP4.31
Rot. Bonds10

About 3-(cyclopropylmethoxy)-N-[[1-[5-fluoro-2-[3-(triazol-1-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide

3-(cyclopropylmethoxy)-N-[[1-[5-fluoro-2-[3-(triazol-1-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide (PubChem CID 89471625) has the molecular formula C30H32FN7O3 and a molecular weight of 557.63 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-N-[[1-[5-fluoro-2-[3-(triazol-1-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-N-[[1-[5-fluoro-2-[3-(triazol-1-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide
PubChem CID89471625
Molecular FormulaC30H32FN7O3
Molecular Weight557.63 g/mol
Exact Mass557.26
IUPAC Name3-(cyclopropylmethoxy)-N-[[1-[5-fluoro-2-[3-(triazol-1-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide
SMILESCOc1cc(OCC2CC2)cc(C(=O)NCC2CCN(c3nc(-c4cccc(-n5ccnn5)c4)ncc3F)CC2)c1
InChIInChI=1S/C30H32FN7O3/c1-40-25-14-23(15-26(16-25)41-19-21-5-6-21)30(39)33-17-20-7-10-37(11-8-20)29-27(31)18-32-28(35-29)22-3-2-4-24(13-22)38-12-9-34-36-38/h2-4,9,12-16,18,20-21H,5-8,10-11,17,19H2,1H3,(H,33,39)
InChIKeyUPABBKFOUBYQIV-UHFFFAOYSA-N
XLogP4.31
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.63
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[1-[5-cyano-2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methyl]-3,5-dimethoxybenzamide
CID 89471894
3-(cyanomethoxy)-N-[[1-[5-fluoro-2-[3-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide
CID 89471898
3-(cyclopropylmethoxy)-N-[[1-[4-[3-(1H-imidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]methyl]-5-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 71539128
1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]-3-[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]butan-1-one
CID 158998251
3-[2-(2,4-dichlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 23396232
[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid
CID 89464458
3,5-dimethoxy-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide
CID 5193643
N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrazine-2-carboxamide
CID 122136877
N-[(1-acetylpiperidin-4-yl)methyl]-3-methoxybenzamide
CID 110736146
N-[[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]methyl]pyridine-3-carboxamide
CID 108924591
3,5-dimethoxy-N-[7-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-3-yl]benzamide
CID 89471576
2-amino-6-chloro-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide
CID 136514213

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxy)-N-[[1-[5-fluoro-2-[3-(triazol-1-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide?
The IUPAC name of 3-(cyclopropylmethoxy)-N-[[1-[5-fluoro-2-[3-(triazol-1-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide (CID 89471625) is 3-(cyclopropylmethoxy)-N-[[1-[5-fluoro-2-[3-(triazol-1-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide.
What is the SMILES notation for 3-(cyclopropylmethoxy)-N-[[1-[5-fluoro-2-[3-(triazol-1-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide?
The canonical SMILES for 3-(cyclopropylmethoxy)-N-[[1-[5-fluoro-2-[3-(triazol-1-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide is COc1cc(OCC2CC2)cc(C(=O)NCC2CCN(c3nc(-c4cccc(-n5ccnn5)c4)ncc3F)CC2)c1.
What is the InChIKey of 3-(cyclopropylmethoxy)-N-[[1-[5-fluoro-2-[3-(triazol-1-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide?
The InChIKey is UPABBKFOUBYQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O3/c1-40-25-14-23(15-26(16-25)41-19-21-5-6-21)30(39)33-17-20-7-10-37(11-8-20)29-27(31)18-32-28(35-29)22-3-2-4-24(13-22)38-12-9-34-36-38/h2-4,9,12-16,18,20-21H,5-8,10-11,17,19H2,1H3,(H,33,39).
What are the key properties of 3-(cyclopropylmethoxy)-N-[[1-[5-fluoro-2-[3-(triazol-1-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide?
3-(cyclopropylmethoxy)-N-[[1-[5-fluoro-2-[3-(triazol-1-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide has a molecular weight of 557.63 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxy)-N-[[1-[5-fluoro-2-[3-(triazol-1-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide is sourced from PubChem (CID 89471625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).