N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carboxamide

C23H23FN8O — CID 72700268

IUPACN-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carboxamide
SMILESCCN(C(=O)c1nc(C)ccc1-c1ncccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H23FN8O/c1-4-31(16(3)14-32-29-21(28-30-32)17-7-9-18(24)10-8-17)23(33)20-19(11-6-15(2)27-20)22-25-12-5-13-26-22/h5-13,16H,4,14H2,1-3H3/t16-/m0/s1
InChIKeyIDUDPADEOMVUQR-INIZCTEOSA-N
MW446.49 g/mol
LogP3.19
Rot. Bonds7

About N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carboxamide

N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carboxamide (PubChem CID 72700268) has the molecular formula C23H23FN8O and a molecular weight of 446.49 g/mol. Its IUPAC name is N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carboxamide
PubChem CID72700268
Molecular FormulaC23H23FN8O
Molecular Weight446.49 g/mol
Exact Mass446.20
IUPAC NameN-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carboxamide
SMILESCCN(C(=O)c1nc(C)ccc1-c1ncccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H23FN8O/c1-4-31(16(3)14-32-29-21(28-30-32)17-7-9-18(24)10-8-17)23(33)20-19(11-6-15(2)27-20)22-25-12-5-13-26-22/h5-13,16H,4,14H2,1-3H3/t16-/m0/s1
InChIKeyIDUDPADEOMVUQR-INIZCTEOSA-N
XLogP3.19
TPSA102.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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Takeda103A
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4-Pyrimidinecarboxamide,2-amino-n-[(3-methyl-2-pyridinyl)methyl]-6-phenyl-
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2-[2-[(1-Methylpyrazol-3-yl)amino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxamide
CID 46901543
7-[5-Methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
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CID 122604287
(3S)-3-methyl-7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carboxamide?
The IUPAC name of N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carboxamide (CID 72700268) is N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carboxamide.
What is the SMILES notation for N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carboxamide?
The canonical SMILES for N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carboxamide is CCN(C(=O)c1nc(C)ccc1-c1ncccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cc2)n1.
What is the InChIKey of N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carboxamide?
The InChIKey is IDUDPADEOMVUQR-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23FN8O/c1-4-31(16(3)14-32-29-21(28-30-32)17-7-9-18(24)10-8-17)23(33)20-19(11-6-15(2)27-20)22-25-12-5-13-26-22/h5-13,16H,4,14H2,1-3H3/t16-/m0/s1.
What are the key properties of N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carboxamide?
N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carboxamide has a molecular weight of 446.49 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carboxamide is sourced from PubChem (CID 72700268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).