[(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[2-(hydroxymethyl)butyl]carbamate

C22H31N5O5 — CID 155040611

IUPAC[(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[2-(hydroxymethyl)butyl]carbamate
SMILESCCC(CO)CNC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ccc(OC)nc3)n[nH]2)C1
InChIInChI=1S/C22H31N5O5/c1-3-14(13-28)11-24-22(30)32-17-6-5-16(9-17)18-10-19(27-26-18)25-20(29)8-15-4-7-21(31-2)23-12-15/h4,7,10,12,14,16-17,28H,3,5-6,8-9,11,13H2,1-2H3,(H,24,30)(H2,25,26,27,29)/t14?,16-,17+/m0/s1
InChIKeyBFXPDORMGAUHQH-MWSTZMHHSA-N
MW445.52 g/mol
LogP2.38
Rot. Bonds10

About [(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[2-(hydroxymethyl)butyl]carbamate

[(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[2-(hydroxymethyl)butyl]carbamate (PubChem CID 155040611) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[2-(hydroxymethyl)butyl]carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[2-(hydroxymethyl)butyl]carbamate
PubChem CID155040611
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC Name[(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[2-(hydroxymethyl)butyl]carbamate
SMILESCCC(CO)CNC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ccc(OC)nc3)n[nH]2)C1
InChIInChI=1S/C22H31N5O5/c1-3-14(13-28)11-24-22(30)32-17-6-5-16(9-17)18-10-19(27-26-18)25-20(29)8-15-4-7-21(31-2)23-12-15/h4,7,10,12,14,16-17,28H,3,5-6,8-9,11,13H2,1-2H3,(H,24,30)(H2,25,26,27,29)/t14?,16-,17+/m0/s1
InChIKeyBFXPDORMGAUHQH-MWSTZMHHSA-N
XLogP2.38
TPSA138.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[2-(hydroxymethyl)butyl]carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[2-(hydroxymethyl)butyl]carbamate (CID 155040611) is [(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[2-(hydroxymethyl)butyl]carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[2-(hydroxymethyl)butyl]carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[2-(hydroxymethyl)butyl]carbamate is CCC(CO)CNC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ccc(OC)nc3)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[2-(hydroxymethyl)butyl]carbamate?
The InChIKey is BFXPDORMGAUHQH-MWSTZMHHSA-N. The full InChI is InChI=1S/C22H31N5O5/c1-3-14(13-28)11-24-22(30)32-17-6-5-16(9-17)18-10-19(27-26-18)25-20(29)8-15-4-7-21(31-2)23-12-15/h4,7,10,12,14,16-17,28H,3,5-6,8-9,11,13H2,1-2H3,(H,24,30)(H2,25,26,27,29)/t14?,16-,17+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[2-(hydroxymethyl)butyl]carbamate?
[(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[2-(hydroxymethyl)butyl]carbamate has a molecular weight of 445.52 g/mol, XLogP of 2.38, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[2-(hydroxymethyl)butyl]carbamate is sourced from PubChem (CID 155040611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).