N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-4,4,4-trifluorobutanamide

C18H18ClF5N4OS — CID 86700567

IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-4,4,4-trifluorobutanamide
SMILESCCN(C(=O)CC(SCC1CC1(F)F)C(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C18H18ClF5N4OS/c1-2-27(13-9-28(26-16(13)19)12-4-3-5-25-8-12)15(29)6-14(18(22,23)24)30-10-11-7-17(11,20)21/h3-5,8-9,11,14H,2,6-7,10H2,1H3
InChIKeyNEHPGVVQAXMXRI-UHFFFAOYSA-N
MW468.88 g/mol
LogP4.98
Rot. Bonds8

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-4,4,4-trifluorobutanamide

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-4,4,4-trifluorobutanamide (PubChem CID 86700567) has the molecular formula C18H18ClF5N4OS and a molecular weight of 468.88 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-4,4,4-trifluorobutanamide
PubChem CID86700567
Molecular FormulaC18H18ClF5N4OS
Molecular Weight468.88 g/mol
Exact Mass468.08
IUPAC NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-4,4,4-trifluorobutanamide
SMILESCCN(C(=O)CC(SCC1CC1(F)F)C(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C18H18ClF5N4OS/c1-2-27(13-9-28(26-16(13)19)12-4-3-5-25-8-12)15(29)6-14(18(22,23)24)30-10-11-7-17(11,20)21/h3-5,8-9,11,14H,2,6-7,10H2,1H3
InChIKeyNEHPGVVQAXMXRI-UHFFFAOYSA-N
XLogP4.98
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.88
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-4,4,4-trifluorobutanamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-4,4,4-trifluorobutanamide (CID 86700567) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-4,4,4-trifluorobutanamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-4,4,4-trifluorobutanamide is CCN(C(=O)CC(SCC1CC1(F)F)C(F)(F)F)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-4,4,4-trifluorobutanamide?
The InChIKey is NEHPGVVQAXMXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF5N4OS/c1-2-27(13-9-28(26-16(13)19)12-4-3-5-25-8-12)15(29)6-14(18(22,23)24)30-10-11-7-17(11,20)21/h3-5,8-9,11,14H,2,6-7,10H2,1H3.
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-4,4,4-trifluorobutanamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-4,4,4-trifluorobutanamide has a molecular weight of 468.88 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-4,4,4-trifluorobutanamide is sourced from PubChem (CID 86700567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).