3-[dideuterio-(3,3-difluoropyrrolidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;hydrochloride

C18H19ClF2N8S — CID 52920796

IUPAC3-[dideuterio-(3,3-difluoropyrrolidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;hydrochloride
SMILESCl.[2H]C([2H])(c1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)N1CCC(F)(F)C1
InChIInChI=1S/C18H18F2N8S.ClH/c1-11-8-28-14(12-5-22-23-6-12)7-21-17(28)16(24-11)25-15-4-13(26-29-15)9-27-3-2-18(19,20)10-27;/h4-8H,2-3,9-10H2,1H3,(H,22,23)(H,24,25);1H/i9D2;
InChIKeyNFJPXRXPCPLHJV-PWLDLRDISA-N
MW454.93 g/mol
LogP3.89
Rot. Bonds5

About 3-[dideuterio-(3,3-difluoropyrrolidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;hydrochloride

3-[dideuterio-(3,3-difluoropyrrolidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;hydrochloride (PubChem CID 52920796) has the molecular formula C18H19ClF2N8S and a molecular weight of 454.93 g/mol. Its IUPAC name is 3-[dideuterio-(3,3-difluoropyrrolidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;hydrochloride.

Molecular Properties

Compound Name3-[dideuterio-(3,3-difluoropyrrolidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;hydrochloride
PubChem CID52920796
Molecular FormulaC18H19ClF2N8S
Molecular Weight454.93 g/mol
Exact Mass454.12
IUPAC Name3-[dideuterio-(3,3-difluoropyrrolidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;hydrochloride
SMILESCl.[2H]C([2H])(c1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)N1CCC(F)(F)C1
InChIInChI=1S/C18H18F2N8S.ClH/c1-11-8-28-14(12-5-22-23-6-12)7-21-17(28)16(24-11)25-15-4-13(26-29-15)9-27-3-2-18(19,20)10-27;/h4-8H,2-3,9-10H2,1H3,(H,22,23)(H,24,25);1H/i9D2;
InChIKeyNFJPXRXPCPLHJV-PWLDLRDISA-N
XLogP3.89
TPSA87.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[dideuterio-(3,3-difluoropyrrolidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;hydrochloride?
The IUPAC name of 3-[dideuterio-(3,3-difluoropyrrolidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;hydrochloride (CID 52920796) is 3-[dideuterio-(3,3-difluoropyrrolidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;hydrochloride.
What is the SMILES notation for 3-[dideuterio-(3,3-difluoropyrrolidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;hydrochloride?
The canonical SMILES for 3-[dideuterio-(3,3-difluoropyrrolidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;hydrochloride is Cl.[2H]C([2H])(c1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)N1CCC(F)(F)C1.
What is the InChIKey of 3-[dideuterio-(3,3-difluoropyrrolidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;hydrochloride?
The InChIKey is NFJPXRXPCPLHJV-PWLDLRDISA-N. The full InChI is InChI=1S/C18H18F2N8S.ClH/c1-11-8-28-14(12-5-22-23-6-12)7-21-17(28)16(24-11)25-15-4-13(26-29-15)9-27-3-2-18(19,20)10-27;/h4-8H,2-3,9-10H2,1H3,(H,22,23)(H,24,25);1H/i9D2;.
What are the key properties of 3-[dideuterio-(3,3-difluoropyrrolidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;hydrochloride?
3-[dideuterio-(3,3-difluoropyrrolidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;hydrochloride has a molecular weight of 454.93 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dideuterio-(3,3-difluoropyrrolidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;hydrochloride is sourced from PubChem (CID 52920796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).