N-[(S)-[7-[[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide

C28H36F5N7O2S — CID 166499980

IUPACN-[(S)-[7-[[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
SMILESCC(C)(C)[S@](=O)NC(c1cnn2cc([C@@H](NC(=O)c3cnn(CCC(F)(F)F)c3)C3CCC(F)(F)CC3)nc2c1)C1CC1
InChIInChI=1S/C28H36F5N7O2S/c1-26(2,3)43(42)38-23(17-4-5-17)19-12-22-36-21(16-40(22)35-13-19)24(18-6-8-27(29,30)9-7-18)37-25(41)20-14-34-39(15-20)11-10-28(31,32)33/h12-18,23-24,38H,4-11H2,1-3H3,(H,37,41)/t23?,24-,43-/m0/s1
InChIKeyGPSOZUCZBNXPTC-XRQYSADKSA-N
MW629.70 g/mol
LogP5.68
Rot. Bonds10

About N-[(S)-[7-[[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide

N-[(S)-[7-[[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide (PubChem CID 166499980) has the molecular formula C28H36F5N7O2S and a molecular weight of 629.70 g/mol. Its IUPAC name is N-[(S)-[7-[[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-[7-[[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
PubChem CID166499980
Molecular FormulaC28H36F5N7O2S
Molecular Weight629.70 g/mol
Exact Mass629.26
IUPAC NameN-[(S)-[7-[[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
SMILESCC(C)(C)[S@](=O)NC(c1cnn2cc([C@@H](NC(=O)c3cnn(CCC(F)(F)F)c3)C3CCC(F)(F)CC3)nc2c1)C1CC1
InChIInChI=1S/C28H36F5N7O2S/c1-26(2,3)43(42)38-23(17-4-5-17)19-12-22-36-21(16-40(22)35-13-19)24(18-6-8-27(29,30)9-7-18)37-25(41)20-14-34-39(15-20)11-10-28(31,32)33/h12-18,23-24,38H,4-11H2,1-3H3,(H,37,41)/t23?,24-,43-/m0/s1
InChIKeyGPSOZUCZBNXPTC-XRQYSADKSA-N
XLogP5.68
TPSA106.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.70
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(S)-[7-[[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide (CID 166499980) is N-[(S)-[7-[[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(S)-[7-[[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(S)-[7-[[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide is CC(C)(C)[S@](=O)NC(c1cnn2cc([C@@H](NC(=O)c3cnn(CCC(F)(F)F)c3)C3CCC(F)(F)CC3)nc2c1)C1CC1.
What is the InChIKey of N-[(S)-[7-[[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide?
The InChIKey is GPSOZUCZBNXPTC-XRQYSADKSA-N. The full InChI is InChI=1S/C28H36F5N7O2S/c1-26(2,3)43(42)38-23(17-4-5-17)19-12-22-36-21(16-40(22)35-13-19)24(18-6-8-27(29,30)9-7-18)37-25(41)20-14-34-39(15-20)11-10-28(31,32)33/h12-18,23-24,38H,4-11H2,1-3H3,(H,37,41)/t23?,24-,43-/m0/s1.
What are the key properties of N-[(S)-[7-[[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide?
N-[(S)-[7-[[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide has a molecular weight of 629.70 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[7-[[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 166499980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).