N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(hydroxymethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C20H22ClF4N5O3 — CID 171918997

IUPACN-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(hydroxymethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCc1ncc(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)NC3C(C)NNC3Cl)cc2F)nc1CO
InChIInChI=1S/C20H22ClF4N5O3/c1-8-15(7-31)27-14(6-26-8)11-5-16(33-10(3)20(23,24)25)12(4-13(11)22)19(32)28-17-9(2)29-30-18(17)21/h4-6,9-10,17-18,29-31H,7H2,1-3H3,(H,28,32)/t9?,10-,17?,18?/m0/s1
InChIKeyTXKQCXBGPVIBLG-VVNPBMSOSA-N
MW491.87 g/mol
LogP2.57
Rot. Bonds6

About N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(hydroxymethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(hydroxymethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 171918997) has the molecular formula C20H22ClF4N5O3 and a molecular weight of 491.87 g/mol. Its IUPAC name is N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(hydroxymethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

Compound NameN-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(hydroxymethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
PubChem CID171918997
Molecular FormulaC20H22ClF4N5O3
Molecular Weight491.87 g/mol
Exact Mass491.13
IUPAC NameN-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(hydroxymethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCc1ncc(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)NC3C(C)NNC3Cl)cc2F)nc1CO
InChIInChI=1S/C20H22ClF4N5O3/c1-8-15(7-31)27-14(6-26-8)11-5-16(33-10(3)20(23,24)25)12(4-13(11)22)19(32)28-17-9(2)29-30-18(17)21/h4-6,9-10,17-18,29-31H,7H2,1-3H3,(H,28,32)/t9?,10-,17?,18?/m0/s1
InChIKeyTXKQCXBGPVIBLG-VVNPBMSOSA-N
XLogP2.57
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.87
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(hydroxymethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The IUPAC name of N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(hydroxymethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 171918997) is N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(hydroxymethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.
What is the SMILES notation for N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(hydroxymethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The canonical SMILES for N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(hydroxymethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is Cc1ncc(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)NC3C(C)NNC3Cl)cc2F)nc1CO.
What is the InChIKey of N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(hydroxymethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The InChIKey is TXKQCXBGPVIBLG-VVNPBMSOSA-N. The full InChI is InChI=1S/C20H22ClF4N5O3/c1-8-15(7-31)27-14(6-26-8)11-5-16(33-10(3)20(23,24)25)12(4-13(11)22)19(32)28-17-9(2)29-30-18(17)21/h4-6,9-10,17-18,29-31H,7H2,1-3H3,(H,28,32)/t9?,10-,17?,18?/m0/s1.
What are the key properties of N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(hydroxymethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(hydroxymethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 491.87 g/mol, XLogP of 2.57, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(hydroxymethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 171918997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).