N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide

C19H17F2N3O3 — CID 118662941

IUPACN-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
SMILESCOc1cc(C(=O)N[C@H](CO)c2c(F)cccc2F)ccc1-c1cn[nH]c1
InChIInChI=1S/C19H17F2N3O3/c1-27-17-7-11(5-6-13(17)12-8-22-23-9-12)19(26)24-16(10-25)18-14(20)3-2-4-15(18)21/h2-9,16,25H,10H2,1H3,(H,22,23)(H,24,26)/t16-/m1/s1
InChIKeyVUKPYAYVXNDTIK-MRXNPFEDSA-N
MW373.36 g/mol
LogP2.83
Rot. Bonds6

About N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide

N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide (PubChem CID 118662941) has the molecular formula C19H17F2N3O3 and a molecular weight of 373.36 g/mol. Its IUPAC name is N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
PubChem CID118662941
Molecular FormulaC19H17F2N3O3
Molecular Weight373.36 g/mol
Exact Mass373.12
IUPAC NameN-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
SMILESCOc1cc(C(=O)N[C@H](CO)c2c(F)cccc2F)ccc1-c1cn[nH]c1
InChIInChI=1S/C19H17F2N3O3/c1-27-17-7-11(5-6-13(17)12-8-22-23-9-12)19(26)24-16(10-25)18-14(20)3-2-4-15(18)21/h2-9,16,25H,10H2,1H3,(H,22,23)(H,24,26)/t16-/m1/s1
InChIKeyVUKPYAYVXNDTIK-MRXNPFEDSA-N
XLogP2.83
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide?
The IUPAC name of N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide (CID 118662941) is N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide.
What is the SMILES notation for N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide?
The canonical SMILES for N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide is COc1cc(C(=O)N[C@H](CO)c2c(F)cccc2F)ccc1-c1cn[nH]c1.
What is the InChIKey of N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide?
The InChIKey is VUKPYAYVXNDTIK-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H17F2N3O3/c1-27-17-7-11(5-6-13(17)12-8-22-23-9-12)19(26)24-16(10-25)18-14(20)3-2-4-15(18)21/h2-9,16,25H,10H2,1H3,(H,22,23)(H,24,26)/t16-/m1/s1.
What are the key properties of N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide?
N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide has a molecular weight of 373.36 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide is sourced from PubChem (CID 118662941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).