(5-chlorothiophen-2-yl)-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone

C17H20ClFN4OS — CID 56905727

IUPAC(5-chlorothiophen-2-yl)-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESO=C(c1ccc(Cl)s1)N1CCCn2nc(CN3CC[C@H](F)C3)cc2C1
InChIInChI=1S/C17H20ClFN4OS/c18-16-3-2-15(25-16)17(24)22-5-1-6-23-14(11-22)8-13(20-23)10-21-7-4-12(19)9-21/h2-3,8,12H,1,4-7,9-11H2/t12-/m0/s1
InChIKeyDUCQAPBIQUYKNF-LBPRGKRZSA-N
MW382.89 g/mol
LogP3.19
Rot. Bonds3

About (5-chlorothiophen-2-yl)-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone

(5-chlorothiophen-2-yl)-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone (PubChem CID 56905727) has the molecular formula C17H20ClFN4OS and a molecular weight of 382.89 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
PubChem CID56905727
Molecular FormulaC17H20ClFN4OS
Molecular Weight382.89 g/mol
Exact Mass382.10
IUPAC Name(5-chlorothiophen-2-yl)-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESO=C(c1ccc(Cl)s1)N1CCCn2nc(CN3CC[C@H](F)C3)cc2C1
InChIInChI=1S/C17H20ClFN4OS/c18-16-3-2-15(25-16)17(24)22-5-1-6-23-14(11-22)8-13(20-23)10-21-7-4-12(19)9-21/h2-3,8,12H,1,4-7,9-11H2/t12-/m0/s1
InChIKeyDUCQAPBIQUYKNF-LBPRGKRZSA-N
XLogP3.19
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The IUPAC name of (5-chlorothiophen-2-yl)-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone (CID 56905727) is (5-chlorothiophen-2-yl)-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone.
What is the SMILES notation for (5-chlorothiophen-2-yl)-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The canonical SMILES for (5-chlorothiophen-2-yl)-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone is O=C(c1ccc(Cl)s1)N1CCCn2nc(CN3CC[C@H](F)C3)cc2C1.
What is the InChIKey of (5-chlorothiophen-2-yl)-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The InChIKey is DUCQAPBIQUYKNF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20ClFN4OS/c18-16-3-2-15(25-16)17(24)22-5-1-6-23-14(11-22)8-13(20-23)10-21-7-4-12(19)9-21/h2-3,8,12H,1,4-7,9-11H2/t12-/m0/s1.
What are the key properties of (5-chlorothiophen-2-yl)-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
(5-chlorothiophen-2-yl)-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone has a molecular weight of 382.89 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-[2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone is sourced from PubChem (CID 56905727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).