N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluoro-2-methylbutanamide

C18H21ClF3N5O2 — CID 118023218

IUPACN-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluoro-2-methylbutanamide
SMILESCCN(C(=O)CCNC(=O)C(C)CC(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C18H21ClF3N5O2/c1-3-26(14-11-27(25-16(14)19)13-5-4-7-23-10-13)15(28)6-8-24-17(29)12(2)9-18(20,21)22/h4-5,7,10-12H,3,6,8-9H2,1-2H3,(H,24,29)
InChIKeyPNKYTUDTPMORTJ-UHFFFAOYSA-N
MW431.85 g/mol
LogP3.37
Rot. Bonds8

About N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluoro-2-methylbutanamide

N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluoro-2-methylbutanamide (PubChem CID 118023218) has the molecular formula C18H21ClF3N5O2 and a molecular weight of 431.85 g/mol. Its IUPAC name is N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluoro-2-methylbutanamide.

Molecular Properties

Compound NameN-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluoro-2-methylbutanamide
PubChem CID118023218
Molecular FormulaC18H21ClF3N5O2
Molecular Weight431.85 g/mol
Exact Mass431.13
IUPAC NameN-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluoro-2-methylbutanamide
SMILESCCN(C(=O)CCNC(=O)C(C)CC(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C18H21ClF3N5O2/c1-3-26(14-11-27(25-16(14)19)13-5-4-7-23-10-13)15(28)6-8-24-17(29)12(2)9-18(20,21)22/h4-5,7,10-12H,3,6,8-9H2,1-2H3,(H,24,29)
InChIKeyPNKYTUDTPMORTJ-UHFFFAOYSA-N
XLogP3.37
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.85
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobutanamide
CID 118023947
(E)-N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobut-2-enamide
CID 118023790
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-3-oxoheptanamide
CID 118023098
N-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1-oxopropan-2-yl]-3,3,3-trifluoro-N-methylpropanamide
CID 118023677
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4-(2,2,2-trifluoroethoxyimino)pentanamide
CID 123192126
(4E)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4-(2,2,2-trifluoroethoxyimino)pentanamide
CID 118032679
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanylpropanamide
CID 86700615
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(2-oxopyrrolidin-1-yl)propanamide
CID 118023676
[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-propylcarbamic acid
CID 118023775
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluorobut-2-enamide
CID 123277810
3-(2,2-difluoroethylamino)-N-ethyl-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)propanamide
CID 118945684
N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-N'-ethyl-N-methylbutanediamide
CID 118022786

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluoro-2-methylbutanamide?
The IUPAC name of N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluoro-2-methylbutanamide (CID 118023218) is N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluoro-2-methylbutanamide.
What is the SMILES notation for N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluoro-2-methylbutanamide?
The canonical SMILES for N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluoro-2-methylbutanamide is CCN(C(=O)CCNC(=O)C(C)CC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluoro-2-methylbutanamide?
The InChIKey is PNKYTUDTPMORTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N5O2/c1-3-26(14-11-27(25-16(14)19)13-5-4-7-23-10-13)15(28)6-8-24-17(29)12(2)9-18(20,21)22/h4-5,7,10-12H,3,6,8-9H2,1-2H3,(H,24,29).
What are the key properties of N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluoro-2-methylbutanamide?
N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluoro-2-methylbutanamide has a molecular weight of 431.85 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluoro-2-methylbutanamide is sourced from PubChem (CID 118023218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).