5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridin-7-amine;ethane

C22H29ClF2IN6OP — CID 142334529

IUPAC5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridin-7-amine;ethane
SMILESCC.CC.COc1c(Nc2cc(Cl)nc3c2NC(C(F)F)N3PI)cccc1-c1ccn(C)n1
InChIInChI=1S/C18H17ClF2IN6OP.2C2H6/c1-27-7-6-10(26-27)9-4-3-5-11(15(9)29-2)23-12-8-13(19)24-17-14(12)25-18(16(20)21)28(17)30-22;2*1-2/h3-8,16,18,25,30H,1-2H3,(H,23,24);2*1-2H3
InChIKeyUJBCIGRUMBXQGG-UHFFFAOYSA-N
MW624.84 g/mol
LogP7.71
Rot. Bonds6

About 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridin-7-amine;ethane

5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridin-7-amine;ethane (PubChem CID 142334529) has the molecular formula C22H29ClF2IN6OP and a molecular weight of 624.84 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridin-7-amine;ethane.

Molecular Properties

Compound Name5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridin-7-amine;ethane
PubChem CID142334529
Molecular FormulaC22H29ClF2IN6OP
Molecular Weight624.84 g/mol
Exact Mass624.08
IUPAC Name5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridin-7-amine;ethane
SMILESCC.CC.COc1c(Nc2cc(Cl)nc3c2NC(C(F)F)N3PI)cccc1-c1ccn(C)n1
InChIInChI=1S/C18H17ClF2IN6OP.2C2H6/c1-27-7-6-10(26-27)9-4-3-5-11(15(9)29-2)23-12-8-13(19)24-17-14(12)25-18(16(20)21)28(17)30-22;2*1-2/h3-8,16,18,25,30H,1-2H3,(H,23,24);2*1-2H3
InChIKeyUJBCIGRUMBXQGG-UHFFFAOYSA-N
XLogP7.71
TPSA67.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.84
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridin-7-amine;ethane?
The IUPAC name of 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridin-7-amine;ethane (CID 142334529) is 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridin-7-amine;ethane.
What is the SMILES notation for 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridin-7-amine;ethane?
The canonical SMILES for 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridin-7-amine;ethane is CC.CC.COc1c(Nc2cc(Cl)nc3c2NC(C(F)F)N3PI)cccc1-c1ccn(C)n1.
What is the InChIKey of 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridin-7-amine;ethane?
The InChIKey is UJBCIGRUMBXQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2IN6OP.2C2H6/c1-27-7-6-10(26-27)9-4-3-5-11(15(9)29-2)23-12-8-13(19)24-17-14(12)25-18(16(20)21)28(17)30-22;2*1-2/h3-8,16,18,25,30H,1-2H3,(H,23,24);2*1-2H3.
What are the key properties of 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridin-7-amine;ethane?
5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridin-7-amine;ethane has a molecular weight of 624.84 g/mol, XLogP of 7.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridin-7-amine;ethane is sourced from PubChem (CID 142334529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).