(E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenyl]prop-2-enamide

C23H18F2N6O — CID 166983884

IUPAC(E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(-c2nccc(Nc3ccc4[nH]ncc4c3)n2)c1)NC1CC1(F)F
InChIInChI=1S/C23H18F2N6O/c24-23(25)12-19(23)29-21(32)7-4-14-2-1-3-15(10-14)22-26-9-8-20(30-22)28-17-5-6-18-16(11-17)13-27-31-18/h1-11,13,19H,12H2,(H,27,31)(H,29,32)(H,26,28,30)/b7-4+
InChIKeyLTIHCDJUGAVSOE-QPJJXVBHSA-N
MW432.43 g/mol
LogP4.30
Rot. Bonds6

About (E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenyl]prop-2-enamide

(E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenyl]prop-2-enamide (PubChem CID 166983884) has the molecular formula C23H18F2N6O and a molecular weight of 432.43 g/mol. Its IUPAC name is (E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenyl]prop-2-enamide
PubChem CID166983884
Molecular FormulaC23H18F2N6O
Molecular Weight432.43 g/mol
Exact Mass432.15
IUPAC Name(E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(-c2nccc(Nc3ccc4[nH]ncc4c3)n2)c1)NC1CC1(F)F
InChIInChI=1S/C23H18F2N6O/c24-23(25)12-19(23)29-21(32)7-4-14-2-1-3-15(10-14)22-26-9-8-20(30-22)28-17-5-6-18-16(11-17)13-27-31-18/h1-11,13,19H,12H2,(H,27,31)(H,29,32)(H,26,28,30)/b7-4+
InChIKeyLTIHCDJUGAVSOE-QPJJXVBHSA-N
XLogP4.30
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide
CID 166983879
(E)-N-(2-fluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide
CID 166983780
2-[3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-1-piperazin-1-ylethanone
CID 90095818
5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide
CID 137369561
N-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 166862949
N-[2-[4-(1-aminoethyl)phenyl]pyrimidin-4-yl]-1H-indazol-5-amine
CID 90095924
N-(3-chloropyridazin-4-yl)-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137369649
6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1-benzothiophene-2-carboxamide
CID 137369535
N-[2-(2-isoquinolin-3-yl-1H-indol-6-yl)pyrimidin-4-yl]-1H-indazol-5-amine
CID 137387403
2-(5-chloropyridazin-4-yl)-1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]ethanone
CID 147495090
1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-(1,2,4-triazin-5-yl)ethanone
CID 153252153
2-(1-cyclohexylpiperidin-3-yl)-1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]ethanone
CID 162097987

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenyl]prop-2-enamide (CID 166983884) is (E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenyl]prop-2-enamide is O=C(/C=C/c1cccc(-c2nccc(Nc3ccc4[nH]ncc4c3)n2)c1)NC1CC1(F)F.
What is the InChIKey of (E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenyl]prop-2-enamide?
The InChIKey is LTIHCDJUGAVSOE-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H18F2N6O/c24-23(25)12-19(23)29-21(32)7-4-14-2-1-3-15(10-14)22-26-9-8-20(30-22)28-17-5-6-18-16(11-17)13-27-31-18/h1-11,13,19H,12H2,(H,27,31)(H,29,32)(H,26,28,30)/b7-4+.
What are the key properties of (E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenyl]prop-2-enamide?
(E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenyl]prop-2-enamide has a molecular weight of 432.43 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 166983884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).