5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide

C26H33N7O3 — CID 163991555

IUPAC5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(-c2nn(-c3ccccc3)c(NC(=O)N[C@@H]3CN(CCOC)C[C@H]3C)c2C)cn1
InChIInChI=1S/C26H33N7O3/c1-17-15-32(12-13-36-4)16-22(17)29-26(35)30-24-18(2)23(31-33(24)20-8-6-5-7-9-20)19-10-11-21(28-14-19)25(34)27-3/h5-11,14,17,22H,12-13,15-16H2,1-4H3,(H,27,34)(H2,29,30,35)/t17-,22-/m1/s1
InChIKeyUBBGURJYBRWCJV-VGOFRKELSA-N
MW491.60 g/mol
LogP2.69
Rot. Bonds8

About 5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide

5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide (PubChem CID 163991555) has the molecular formula C26H33N7O3 and a molecular weight of 491.60 g/mol. Its IUPAC name is 5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide
PubChem CID163991555
Molecular FormulaC26H33N7O3
Molecular Weight491.60 g/mol
Exact Mass491.26
IUPAC Name5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(-c2nn(-c3ccccc3)c(NC(=O)N[C@@H]3CN(CCOC)C[C@H]3C)c2C)cn1
InChIInChI=1S/C26H33N7O3/c1-17-15-32(12-13-36-4)16-22(17)29-26(35)30-24-18(2)23(31-33(24)20-8-6-5-7-9-20)19-10-11-21(28-14-19)25(34)27-3/h5-11,14,17,22H,12-13,15-16H2,1-4H3,(H,27,34)(H2,29,30,35)/t17-,22-/m1/s1
InChIKeyUBBGURJYBRWCJV-VGOFRKELSA-N
XLogP2.69
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide (CID 163991555) is 5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(-c2nn(-c3ccccc3)c(NC(=O)N[C@@H]3CN(CCOC)C[C@H]3C)c2C)cn1.
What is the InChIKey of 5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is UBBGURJYBRWCJV-VGOFRKELSA-N. The full InChI is InChI=1S/C26H33N7O3/c1-17-15-32(12-13-36-4)16-22(17)29-26(35)30-24-18(2)23(31-33(24)20-8-6-5-7-9-20)19-10-11-21(28-14-19)25(34)27-3/h5-11,14,17,22H,12-13,15-16H2,1-4H3,(H,27,34)(H2,29,30,35)/t17-,22-/m1/s1.
What are the key properties of 5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide?
5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 491.60 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 163991555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).