N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylcyclopropyl)amino]-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide

C22H26FN5O2 — CID 164942219

IUPACN-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylcyclopropyl)amino]-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide
SMILESCC1(Nc2c(C(=O)NCC(F)C(C)(C)O)cnc3ccc(-c4cn[nH]c4)cc23)CC1
InChIInChI=1S/C22H26FN5O2/c1-21(2,30)18(23)12-25-20(29)16-11-24-17-5-4-13(14-9-26-27-10-14)8-15(17)19(16)28-22(3)6-7-22/h4-5,8-11,18,30H,6-7,12H2,1-3H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeyRMUBBVRRMNZYJZ-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.43
Rot. Bonds7

About N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylcyclopropyl)amino]-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide

N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylcyclopropyl)amino]-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide (PubChem CID 164942219) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylcyclopropyl)amino]-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylcyclopropyl)amino]-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide
PubChem CID164942219
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC NameN-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylcyclopropyl)amino]-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide
SMILESCC1(Nc2c(C(=O)NCC(F)C(C)(C)O)cnc3ccc(-c4cn[nH]c4)cc23)CC1
InChIInChI=1S/C22H26FN5O2/c1-21(2,30)18(23)12-25-20(29)16-11-24-17-5-4-13(14-9-26-27-10-14)8-15(17)19(16)28-22(3)6-7-22/h4-5,8-11,18,30H,6-7,12H2,1-3H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeyRMUBBVRRMNZYJZ-UHFFFAOYSA-N
XLogP3.43
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylcyclopropyl)amino]-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide?
The IUPAC name of N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylcyclopropyl)amino]-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide (CID 164942219) is N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylcyclopropyl)amino]-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide.
What is the SMILES notation for N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylcyclopropyl)amino]-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide?
The canonical SMILES for N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylcyclopropyl)amino]-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide is CC1(Nc2c(C(=O)NCC(F)C(C)(C)O)cnc3ccc(-c4cn[nH]c4)cc23)CC1.
What is the InChIKey of N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylcyclopropyl)amino]-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide?
The InChIKey is RMUBBVRRMNZYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-21(2,30)18(23)12-25-20(29)16-11-24-17-5-4-13(14-9-26-27-10-14)8-15(17)19(16)28-22(3)6-7-22/h4-5,8-11,18,30H,6-7,12H2,1-3H3,(H,24,28)(H,25,29)(H,26,27).
What are the key properties of N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylcyclopropyl)amino]-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide?
N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylcyclopropyl)amino]-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 3.43, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylcyclopropyl)amino]-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide is sourced from PubChem (CID 164942219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).