2-[[5-chloro-2-[[1-ethyl-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide

C19H20ClFN6O2 — CID 46215791

IUPAC2-[[5-chloro-2-[[1-ethyl-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide
SMILESCCn1nc(CO)cc1Nc1cc(Nc2c(F)cccc2C(=O)NC)c(Cl)cn1
InChIInChI=1S/C19H20ClFN6O2/c1-3-27-17(7-11(10-28)26-27)25-16-8-15(13(20)9-23-16)24-18-12(19(29)22-2)5-4-6-14(18)21/h4-9,28H,3,10H2,1-2H3,(H,22,29)(H2,23,24,25)
InChIKeyUTLZIGDDOXHCIR-UHFFFAOYSA-N
MW418.86 g/mol
LogP3.43
Rot. Bonds7

About 2-[[5-chloro-2-[[1-ethyl-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide

2-[[5-chloro-2-[[1-ethyl-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide (PubChem CID 46215791) has the molecular formula C19H20ClFN6O2 and a molecular weight of 418.86 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[1-ethyl-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[[1-ethyl-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide
PubChem CID46215791
Molecular FormulaC19H20ClFN6O2
Molecular Weight418.86 g/mol
Exact Mass418.13
IUPAC Name2-[[5-chloro-2-[[1-ethyl-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide
SMILESCCn1nc(CO)cc1Nc1cc(Nc2c(F)cccc2C(=O)NC)c(Cl)cn1
InChIInChI=1S/C19H20ClFN6O2/c1-3-27-17(7-11(10-28)26-27)25-16-8-15(13(20)9-23-16)24-18-12(19(29)22-2)5-4-6-14(18)21/h4-9,28H,3,10H2,1-2H3,(H,22,29)(H2,23,24,25)
InChIKeyUTLZIGDDOXHCIR-UHFFFAOYSA-N
XLogP3.43
TPSA104.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[[1-ethyl-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[[1-ethyl-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide (CID 46215791) is 2-[[5-chloro-2-[[1-ethyl-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[[1-ethyl-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[[1-ethyl-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide is CCn1nc(CO)cc1Nc1cc(Nc2c(F)cccc2C(=O)NC)c(Cl)cn1.
What is the InChIKey of 2-[[5-chloro-2-[[1-ethyl-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide?
The InChIKey is UTLZIGDDOXHCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN6O2/c1-3-27-17(7-11(10-28)26-27)25-16-8-15(13(20)9-23-16)24-18-12(19(29)22-2)5-4-6-14(18)21/h4-9,28H,3,10H2,1-2H3,(H,22,29)(H2,23,24,25).
What are the key properties of 2-[[5-chloro-2-[[1-ethyl-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide?
2-[[5-chloro-2-[[1-ethyl-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide has a molecular weight of 418.86 g/mol, XLogP of 3.43, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[[1-ethyl-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide is sourced from PubChem (CID 46215791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).