(3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

C17H21N7OS — CID 171357958

IUPAC(3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
SMILESCC(C)c1cnc(NC(=O)N2CC[C@H](Nc3ccc4nccn4n3)C2)s1
InChIInChI=1S/C17H21N7OS/c1-11(2)13-9-19-16(26-13)21-17(25)23-7-5-12(10-23)20-14-3-4-15-18-6-8-24(15)22-14/h3-4,6,8-9,11-12H,5,7,10H2,1-2H3,(H,20,22)(H,19,21,25)/t12-/m0/s1
InChIKeyCQAGEJGNXDPLJK-LBPRGKRZSA-N
MW371.47 g/mol
LogP3.03
Rot. Bonds4

About (3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

(3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide (PubChem CID 171357958) has the molecular formula C17H21N7OS and a molecular weight of 371.47 g/mol. Its IUPAC name is (3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
PubChem CID171357958
Molecular FormulaC17H21N7OS
Molecular Weight371.47 g/mol
Exact Mass371.15
IUPAC Name(3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
SMILESCC(C)c1cnc(NC(=O)N2CC[C@H](Nc3ccc4nccn4n3)C2)s1
InChIInChI=1S/C17H21N7OS/c1-11(2)13-9-19-16(26-13)21-17(25)23-7-5-12(10-23)20-14-3-4-15-18-6-8-24(15)22-14/h3-4,6,8-9,11-12H,5,7,10H2,1-2H3,(H,20,22)(H,19,21,25)/t12-/m0/s1
InChIKeyCQAGEJGNXDPLJK-LBPRGKRZSA-N
XLogP3.03
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide (CID 171357958) is (3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide is CC(C)c1cnc(NC(=O)N2CC[C@H](Nc3ccc4nccn4n3)C2)s1.
What is the InChIKey of (3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide?
The InChIKey is CQAGEJGNXDPLJK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N7OS/c1-11(2)13-9-19-16(26-13)21-17(25)23-7-5-12(10-23)20-14-3-4-15-18-6-8-24(15)22-14/h3-4,6,8-9,11-12H,5,7,10H2,1-2H3,(H,20,22)(H,19,21,25)/t12-/m0/s1.
What are the key properties of (3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide?
(3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide has a molecular weight of 371.47 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 171357958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).