N-[3-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C19H18ClF2N7O — CID 118475647

IUPACN-[3-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CC(F)F)c3)ncc2Cl)c1
InChIInChI=1S/C19H18ClF2N7O/c1-2-17(30)26-13-5-3-4-12(6-13)7-23-18-15(20)9-24-19(28-18)27-14-8-25-29(10-14)11-16(21)22/h2-6,8-10,16H,1,7,11H2,(H,26,30)(H2,23,24,27,28)
InChIKeyDNWJLCUZQUTDQK-UHFFFAOYSA-N
MW433.85 g/mol
LogP4.07
Rot. Bonds9

About N-[3-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[3-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475647) has the molecular formula C19H18ClF2N7O and a molecular weight of 433.85 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID118475647
Molecular FormulaC19H18ClF2N7O
Molecular Weight433.85 g/mol
Exact Mass433.12
IUPAC NameN-[3-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CC(F)F)c3)ncc2Cl)c1
InChIInChI=1S/C19H18ClF2N7O/c1-2-17(30)26-13-5-3-4-12(6-13)7-23-18-15(20)9-24-19(28-18)27-14-8-25-29(10-14)11-16(21)22/h2-6,8-10,16H,1,7,11H2,(H,26,30)(H2,23,24,27,28)
InChIKeyDNWJLCUZQUTDQK-UHFFFAOYSA-N
XLogP4.07
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475647) is N-[3-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CC(F)F)c3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is DNWJLCUZQUTDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N7O/c1-2-17(30)26-13-5-3-4-12(6-13)7-23-18-15(20)9-24-19(28-18)27-14-8-25-29(10-14)11-16(21)22/h2-6,8-10,16H,1,7,11H2,(H,26,30)(H2,23,24,27,28).
What are the key properties of N-[3-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 433.85 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).