tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(methoxymethyl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate

C24H32FN5O4 — CID 58440274

IUPACtert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(methoxymethyl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate
SMILESCOCc1ccc(Cc2cc(NC3CCN(C(=O)OC(C)(C)C)C[C@@H]3F)c(C(N)=O)cn2)nc1
InChIInChI=1S/C24H32FN5O4/c1-24(2,3)34-23(32)30-8-7-20(19(25)13-30)29-21-10-17(28-12-18(21)22(26)31)9-16-6-5-15(11-27-16)14-33-4/h5-6,10-12,19-20H,7-9,13-14H2,1-4H3,(H2,26,31)(H,28,29)/t19-,20?/m0/s1
InChIKeyOZHHNMJNZOZSNB-XJDOXCRVSA-N
MW473.55 g/mol
LogP3.07
Rot. Bonds7

About tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(methoxymethyl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(methoxymethyl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 58440274) has the molecular formula C24H32FN5O4 and a molecular weight of 473.55 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(methoxymethyl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(methoxymethyl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate
PubChem CID58440274
Molecular FormulaC24H32FN5O4
Molecular Weight473.55 g/mol
Exact Mass473.24
IUPAC Nametert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(methoxymethyl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate
SMILESCOCc1ccc(Cc2cc(NC3CCN(C(=O)OC(C)(C)C)C[C@@H]3F)c(C(N)=O)cn2)nc1
InChIInChI=1S/C24H32FN5O4/c1-24(2,3)34-23(32)30-8-7-20(19(25)13-30)29-21-10-17(28-12-18(21)22(26)31)9-16-6-5-15(11-27-16)14-33-4/h5-6,10-12,19-20H,7-9,13-14H2,1-4H3,(H2,26,31)(H,28,29)/t19-,20?/m0/s1
InChIKeyOZHHNMJNZOZSNB-XJDOXCRVSA-N
XLogP3.07
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(methoxymethyl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate with MolForge

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Related Compounds

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ethyl 4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(6-oxo-1H-pyridin-3-yl)-1,5-naphthyridine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(methoxymethyl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(methoxymethyl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate (CID 58440274) is tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(methoxymethyl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(methoxymethyl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(methoxymethyl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate is COCc1ccc(Cc2cc(NC3CCN(C(=O)OC(C)(C)C)C[C@@H]3F)c(C(N)=O)cn2)nc1.
What is the InChIKey of tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(methoxymethyl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate?
The InChIKey is OZHHNMJNZOZSNB-XJDOXCRVSA-N. The full InChI is InChI=1S/C24H32FN5O4/c1-24(2,3)34-23(32)30-8-7-20(19(25)13-30)29-21-10-17(28-12-18(21)22(26)31)9-16-6-5-15(11-27-16)14-33-4/h5-6,10-12,19-20H,7-9,13-14H2,1-4H3,(H2,26,31)(H,28,29)/t19-,20?/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(methoxymethyl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(methoxymethyl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 473.55 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(methoxymethyl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 58440274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).