5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[1-(cyclopropylamino)-3-(3,3-difluorocyclobutyl)-1-oxopropan-2-yl]thiophene-2-carboxamide

C22H25ClF2N4O2S — CID 177043276

IUPAC5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[1-(cyclopropylamino)-3-(3,3-difluorocyclobutyl)-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCc1ncc(Cl)cc1NCc1ccc(C(=O)NC(CC2CC(F)(F)C2)C(=O)NC2CC2)s1
InChIInChI=1S/C22H25ClF2N4O2S/c1-12-17(7-14(23)10-26-12)27-11-16-4-5-19(32-16)21(31)29-18(20(30)28-15-2-3-15)6-13-8-22(24,25)9-13/h4-5,7,10,13,15,18,27H,2-3,6,8-9,11H2,1H3,(H,28,30)(H,29,31)
InChIKeyPIAOHVPZWDLFGI-UHFFFAOYSA-N
MW482.98 g/mol
LogP4.53
Rot. Bonds9

About 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[1-(cyclopropylamino)-3-(3,3-difluorocyclobutyl)-1-oxopropan-2-yl]thiophene-2-carboxamide

5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[1-(cyclopropylamino)-3-(3,3-difluorocyclobutyl)-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 177043276) has the molecular formula C22H25ClF2N4O2S and a molecular weight of 482.98 g/mol. Its IUPAC name is 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[1-(cyclopropylamino)-3-(3,3-difluorocyclobutyl)-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[1-(cyclopropylamino)-3-(3,3-difluorocyclobutyl)-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID177043276
Molecular FormulaC22H25ClF2N4O2S
Molecular Weight482.98 g/mol
Exact Mass482.14
IUPAC Name5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[1-(cyclopropylamino)-3-(3,3-difluorocyclobutyl)-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCc1ncc(Cl)cc1NCc1ccc(C(=O)NC(CC2CC(F)(F)C2)C(=O)NC2CC2)s1
InChIInChI=1S/C22H25ClF2N4O2S/c1-12-17(7-14(23)10-26-12)27-11-16-4-5-19(32-16)21(31)29-18(20(30)28-15-2-3-15)6-13-8-22(24,25)9-13/h4-5,7,10,13,15,18,27H,2-3,6,8-9,11H2,1H3,(H,28,30)(H,29,31)
InChIKeyPIAOHVPZWDLFGI-UHFFFAOYSA-N
XLogP4.53
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.98
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[1-(cyclopropylamino)-3-(3,3-difluorocyclobutyl)-1-oxopropan-2-yl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[1-(cyclopropylamino)-3-(3,3-difluorocyclobutyl)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[1-(cyclopropylamino)-3-(3,3-difluorocyclobutyl)-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 177043276) is 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[1-(cyclopropylamino)-3-(3,3-difluorocyclobutyl)-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[1-(cyclopropylamino)-3-(3,3-difluorocyclobutyl)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[1-(cyclopropylamino)-3-(3,3-difluorocyclobutyl)-1-oxopropan-2-yl]thiophene-2-carboxamide is Cc1ncc(Cl)cc1NCc1ccc(C(=O)NC(CC2CC(F)(F)C2)C(=O)NC2CC2)s1.
What is the InChIKey of 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[1-(cyclopropylamino)-3-(3,3-difluorocyclobutyl)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is PIAOHVPZWDLFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF2N4O2S/c1-12-17(7-14(23)10-26-12)27-11-16-4-5-19(32-16)21(31)29-18(20(30)28-15-2-3-15)6-13-8-22(24,25)9-13/h4-5,7,10,13,15,18,27H,2-3,6,8-9,11H2,1H3,(H,28,30)(H,29,31).
What are the key properties of 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[1-(cyclopropylamino)-3-(3,3-difluorocyclobutyl)-1-oxopropan-2-yl]thiophene-2-carboxamide?
5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[1-(cyclopropylamino)-3-(3,3-difluorocyclobutyl)-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 482.98 g/mol, XLogP of 4.53, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[1-(cyclopropylamino)-3-(3,3-difluorocyclobutyl)-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 177043276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).