(2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-pyridin-4-ylacetamide

C25H30FN7O3 — CID 40581296

IUPAC(2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-pyridin-4-ylacetamide
SMILESCC(C)(C)NC(=O)[C@H](c1ccncc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
InChIInChI=1S/C25H30FN7O3/c1-25(2,3)28-24(35)22(17-10-12-27-13-11-17)32(15-20-5-4-14-36-20)21(34)16-33-30-23(29-31-33)18-6-8-19(26)9-7-18/h6-13,20,22H,4-5,14-16H2,1-3H3,(H,28,35)/t20-,22-/m0/s1
InChIKeyXCIOFCWHRVULSW-UNMCSNQZSA-N
MW495.56 g/mol
LogP2.54
Rot. Bonds8

About (2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-pyridin-4-ylacetamide

(2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-pyridin-4-ylacetamide (PubChem CID 40581296) has the molecular formula C25H30FN7O3 and a molecular weight of 495.56 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-pyridin-4-ylacetamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-pyridin-4-ylacetamide
PubChem CID40581296
Molecular FormulaC25H30FN7O3
Molecular Weight495.56 g/mol
Exact Mass495.24
IUPAC Name(2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-pyridin-4-ylacetamide
SMILESCC(C)(C)NC(=O)[C@H](c1ccncc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
InChIInChI=1S/C25H30FN7O3/c1-25(2,3)28-24(35)22(17-10-12-27-13-11-17)32(15-20-5-4-14-36-20)21(34)16-33-30-23(29-31-33)18-6-8-19(26)9-7-18/h6-13,20,22H,4-5,14-16H2,1-3H3,(H,28,35)/t20-,22-/m0/s1
InChIKeyXCIOFCWHRVULSW-UNMCSNQZSA-N
XLogP2.54
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-(4-hydroxyphenyl)acetamide
CID 40580964
(2R)-N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide
CID 40580931
(2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide
CID 40581043
N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide
CID 3179180
N-tert-butyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide
CID 651396
(2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
CID 25447305
(2R)-N-cyclopentyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-(4-methylphenyl)acetamide
CID 25446712
(2R)-N-tert-butyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide
CID 25311331
N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(3-hydroxypropyl)amino]-2-pyridin-4-ylacetamide
CID 3387078
(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide
CID 40601398
(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-hydroxyphenyl)-N-(3-methylbutyl)acetamide
CID 40586667
(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
CID 1142906

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-pyridin-4-ylacetamide?
The IUPAC name of (2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-pyridin-4-ylacetamide (CID 40581296) is (2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-pyridin-4-ylacetamide.
What is the SMILES notation for (2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-pyridin-4-ylacetamide?
The canonical SMILES for (2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-pyridin-4-ylacetamide is CC(C)(C)NC(=O)[C@H](c1ccncc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1.
What is the InChIKey of (2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-pyridin-4-ylacetamide?
The InChIKey is XCIOFCWHRVULSW-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H30FN7O3/c1-25(2,3)28-24(35)22(17-10-12-27-13-11-17)32(15-20-5-4-14-36-20)21(34)16-33-30-23(29-31-33)18-6-8-19(26)9-7-18/h6-13,20,22H,4-5,14-16H2,1-3H3,(H,28,35)/t20-,22-/m0/s1.
What are the key properties of (2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-pyridin-4-ylacetamide?
(2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-pyridin-4-ylacetamide has a molecular weight of 495.56 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 40581296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).