4-[[2-(5-chloro-2-fluorophenyl)-5-methoxy-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide

C21H20ClFN4O3 — CID 122670030

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-methoxy-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
SMILESCOc1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NC[C@H](C)O
InChIInChI=1S/C21H20ClFN4O3/c1-12(28)9-26-21(29)15-10-24-6-5-17(15)27-19-8-18(25-11-20(19)30-2)14-7-13(22)3-4-16(14)23/h3-8,10-12,28H,9H2,1-2H3,(H,26,29)(H,24,25,27)/t12-/m0/s1
InChIKeyJCBZLQOFQWJOBF-LBPRGKRZSA-N
MW430.87 g/mol
LogP3.80
Rot. Bonds7

About 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxy-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide

4-[[2-(5-chloro-2-fluorophenyl)-5-methoxy-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide (PubChem CID 122670030) has the molecular formula C21H20ClFN4O3 and a molecular weight of 430.87 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxy-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-methoxy-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
PubChem CID122670030
Molecular FormulaC21H20ClFN4O3
Molecular Weight430.87 g/mol
Exact Mass430.12
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-methoxy-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
SMILESCOc1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NC[C@H](C)O
InChIInChI=1S/C21H20ClFN4O3/c1-12(28)9-26-21(29)15-10-24-6-5-17(15)27-19-8-18(25-11-20(19)30-2)14-7-13(22)3-4-16(14)23/h3-8,10-12,28H,9H2,1-2H3,(H,26,29)(H,24,25,27)/t12-/m0/s1
InChIKeyJCBZLQOFQWJOBF-LBPRGKRZSA-N
XLogP3.80
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxy-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxy-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide (CID 122670030) is 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxy-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxy-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxy-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide is COc1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NC[C@H](C)O.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxy-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide?
The InChIKey is JCBZLQOFQWJOBF-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20ClFN4O3/c1-12(28)9-26-21(29)15-10-24-6-5-17(15)27-19-8-18(25-11-20(19)30-2)14-7-13(22)3-4-16(14)23/h3-8,10-12,28H,9H2,1-2H3,(H,26,29)(H,24,25,27)/t12-/m0/s1.
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxy-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxy-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide has a molecular weight of 430.87 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxy-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide is sourced from PubChem (CID 122670030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).