5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide

C20H26ClN5O3S — CID 59285202

IUPAC5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCOC[C@@H]1C[C@@H](NC(=O)c2ccc(Cl)s2)CN1C(=O)c1cc2n(n1)CCN(C)CC2
InChIInChI=1S/C20H26ClN5O3S/c1-24-6-5-14-10-16(23-26(14)8-7-24)20(28)25-11-13(9-15(25)12-29-2)22-19(27)17-3-4-18(21)30-17/h3-4,10,13,15H,5-9,11-12H2,1-2H3,(H,22,27)/t13-,15+/m1/s1
InChIKeyUQURQVQVNZLIOQ-HIFRSBDPSA-N
MW451.98 g/mol
LogP1.75
Rot. Bonds5

About 5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide

5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 59285202) has the molecular formula C20H26ClN5O3S and a molecular weight of 451.98 g/mol. Its IUPAC name is 5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID59285202
Molecular FormulaC20H26ClN5O3S
Molecular Weight451.98 g/mol
Exact Mass451.14
IUPAC Name5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCOC[C@@H]1C[C@@H](NC(=O)c2ccc(Cl)s2)CN1C(=O)c1cc2n(n1)CCN(C)CC2
InChIInChI=1S/C20H26ClN5O3S/c1-24-6-5-14-10-16(23-26(14)8-7-24)20(28)25-11-13(9-15(25)12-29-2)22-19(27)17-3-4-18(21)30-17/h3-4,10,13,15H,5-9,11-12H2,1-2H3,(H,22,27)/t13-,15+/m1/s1
InChIKeyUQURQVQVNZLIOQ-HIFRSBDPSA-N
XLogP1.75
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide (CID 59285202) is 5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide is COC[C@@H]1C[C@@H](NC(=O)c2ccc(Cl)s2)CN1C(=O)c1cc2n(n1)CCN(C)CC2.
What is the InChIKey of 5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is UQURQVQVNZLIOQ-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H26ClN5O3S/c1-24-6-5-14-10-16(23-26(14)8-7-24)20(28)25-11-13(9-15(25)12-29-2)22-19(27)17-3-4-18(21)30-17/h3-4,10,13,15H,5-9,11-12H2,1-2H3,(H,22,27)/t13-,15+/m1/s1.
What are the key properties of 5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide?
5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 451.98 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59285202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).