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

C18H16ClF2N7O — CID 118475646

IUPACN-[3-[[[5-chloro-2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C(F)F)c3)ncc2Cl)c1
InChIInChI=1S/C18H16ClF2N7O/c1-2-15(29)25-12-5-3-4-11(6-12)7-22-16-14(19)9-23-18(27-16)26-13-8-24-28(10-13)17(20)21/h2-6,8-10,17H,1,7H2,(H,25,29)(H2,22,23,26,27)
InChIKeyINKLRHQSPZLHEE-UHFFFAOYSA-N
MW419.82 g/mol
LogP4.20
Rot. Bonds8

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

N-[3-[[[5-chloro-2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475646) has the molecular formula C18H16ClF2N7O and a molecular weight of 419.82 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[5-chloro-2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID118475646
Molecular FormulaC18H16ClF2N7O
Molecular Weight419.82 g/mol
Exact Mass419.11
IUPAC NameN-[3-[[[5-chloro-2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C(F)F)c3)ncc2Cl)c1
InChIInChI=1S/C18H16ClF2N7O/c1-2-15(29)25-12-5-3-4-11(6-12)7-22-16-14(19)9-23-18(27-16)26-13-8-24-28(10-13)17(20)21/h2-6,8-10,17H,1,7H2,(H,25,29)(H2,22,23,26,27)
InChIKeyINKLRHQSPZLHEE-UHFFFAOYSA-N
XLogP4.20
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 54.20
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-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[5-chloro-2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475646) is N-[3-[[[5-chloro-2-[[1-(difluoromethyl)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-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[5-chloro-2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C(F)F)c3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[[5-chloro-2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is INKLRHQSPZLHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2N7O/c1-2-15(29)25-12-5-3-4-11(6-12)7-22-16-14(19)9-23-18(27-16)26-13-8-24-28(10-13)17(20)21/h2-6,8-10,17H,1,7H2,(H,25,29)(H2,22,23,26,27).
What are the key properties of N-[3-[[[5-chloro-2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[5-chloro-2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 419.82 g/mol, XLogP of 4.20, 8 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-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).