N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyridine-4-carboxamide

C26H21FN4O4 — CID 57405557

IUPACN-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyridine-4-carboxamide
SMILESO=C(N[C@@H](CO)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)c1ccncc1
InChIInChI=1S/C26H21FN4O4/c27-19-6-10-21(11-7-19)35-20-8-4-17(5-9-20)22-2-1-3-24(29-22)31-26(34)23(16-32)30-25(33)18-12-14-28-15-13-18/h1-15,23,32H,16H2,(H,30,33)(H,29,31,34)/t23-/m0/s1
InChIKeyTYBDNDATWXWFHE-QHCPKHFHSA-N
MW472.48 g/mol
LogP3.80
Rot. Bonds8

About N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyridine-4-carboxamide

N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyridine-4-carboxamide (PubChem CID 57405557) has the molecular formula C26H21FN4O4 and a molecular weight of 472.48 g/mol. Its IUPAC name is N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyridine-4-carboxamide
PubChem CID57405557
Molecular FormulaC26H21FN4O4
Molecular Weight472.48 g/mol
Exact Mass472.15
IUPAC NameN-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyridine-4-carboxamide
SMILESO=C(N[C@@H](CO)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)c1ccncc1
InChIInChI=1S/C26H21FN4O4/c27-19-6-10-21(11-7-19)35-20-8-4-17(5-9-20)22-2-1-3-24(29-22)31-26(34)23(16-32)30-25(33)18-12-14-28-15-13-18/h1-15,23,32H,16H2,(H,30,33)(H,29,31,34)/t23-/m0/s1
InChIKeyTYBDNDATWXWFHE-QHCPKHFHSA-N
XLogP3.80
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyridine-4-carboxamide (CID 57405557) is N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyridine-4-carboxamide is O=C(N[C@@H](CO)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)c1ccncc1.
What is the InChIKey of N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyridine-4-carboxamide?
The InChIKey is TYBDNDATWXWFHE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H21FN4O4/c27-19-6-10-21(11-7-19)35-20-8-4-17(5-9-20)22-2-1-3-24(29-22)31-26(34)23(16-32)30-25(33)18-12-14-28-15-13-18/h1-15,23,32H,16H2,(H,30,33)(H,29,31,34)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyridine-4-carboxamide?
N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyridine-4-carboxamide has a molecular weight of 472.48 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 57405557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).