4-[[2-amino-6-(5-chloro-2-fluorophenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide

C23H23ClFN5O2 — CID 118211445

IUPAC4-[[2-amino-6-(5-chloro-2-fluorophenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
SMILESC=C(C)c1c(Nc2ccncc2C(=O)NC[C@H](C)O)cc(-c2cc(Cl)ccc2F)nc1N
InChIInChI=1S/C23H23ClFN5O2/c1-12(2)21-20(9-19(30-22(21)26)15-8-14(24)4-5-17(15)25)29-18-6-7-27-11-16(18)23(32)28-10-13(3)31/h4-9,11,13,31H,1,10H2,2-3H3,(H,28,32)(H3,26,27,29,30)/t13-/m0/s1
InChIKeyOAYQAXXBPMOPLN-ZDUSSCGKSA-N
MW455.92 g/mol
LogP4.41
Rot. Bonds7

About 4-[[2-amino-6-(5-chloro-2-fluorophenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide

4-[[2-amino-6-(5-chloro-2-fluorophenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide (PubChem CID 118211445) has the molecular formula C23H23ClFN5O2 and a molecular weight of 455.92 g/mol. Its IUPAC name is 4-[[2-amino-6-(5-chloro-2-fluorophenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-amino-6-(5-chloro-2-fluorophenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
PubChem CID118211445
Molecular FormulaC23H23ClFN5O2
Molecular Weight455.92 g/mol
Exact Mass455.15
IUPAC Name4-[[2-amino-6-(5-chloro-2-fluorophenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
SMILESC=C(C)c1c(Nc2ccncc2C(=O)NC[C@H](C)O)cc(-c2cc(Cl)ccc2F)nc1N
InChIInChI=1S/C23H23ClFN5O2/c1-12(2)21-20(9-19(30-22(21)26)15-8-14(24)4-5-17(15)25)29-18-6-7-27-11-16(18)23(32)28-10-13(3)31/h4-9,11,13,31H,1,10H2,2-3H3,(H,28,32)(H3,26,27,29,30)/t13-/m0/s1
InChIKeyOAYQAXXBPMOPLN-ZDUSSCGKSA-N
XLogP4.41
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-6-(5-chloro-2-fluorophenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide?
The IUPAC name of 4-[[2-amino-6-(5-chloro-2-fluorophenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide (CID 118211445) is 4-[[2-amino-6-(5-chloro-2-fluorophenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-amino-6-(5-chloro-2-fluorophenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-amino-6-(5-chloro-2-fluorophenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide is C=C(C)c1c(Nc2ccncc2C(=O)NC[C@H](C)O)cc(-c2cc(Cl)ccc2F)nc1N.
What is the InChIKey of 4-[[2-amino-6-(5-chloro-2-fluorophenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide?
The InChIKey is OAYQAXXBPMOPLN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23ClFN5O2/c1-12(2)21-20(9-19(30-22(21)26)15-8-14(24)4-5-17(15)25)29-18-6-7-27-11-16(18)23(32)28-10-13(3)31/h4-9,11,13,31H,1,10H2,2-3H3,(H,28,32)(H3,26,27,29,30)/t13-/m0/s1.
What are the key properties of 4-[[2-amino-6-(5-chloro-2-fluorophenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide?
4-[[2-amino-6-(5-chloro-2-fluorophenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide has a molecular weight of 455.92 g/mol, XLogP of 4.41, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-6-(5-chloro-2-fluorophenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide is sourced from PubChem (CID 118211445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).