N-(cyclopropylmethyl)-1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-4-fluoro-2-pyridinyl]-3-methylazetidin-3-amine

C27H29Cl2FIN6OP — CID 170708814

IUPACN-(cyclopropylmethyl)-1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-4-fluoro-2-pyridinyl]-3-methylazetidin-3-amine
SMILES[H]/N=C(\c1cnc(N2CC(C)(NCC3CC3)C2)cc1F)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1NPI
InChIInChI=1S/C27H29Cl2FIN6OP/c1-15(25-20(28)11-33-12-21(25)29)38-17-5-6-23(36-39-31)18(7-17)26(32)19-10-34-24(8-22(19)30)37-13-27(2,14-37)35-9-16-3-4-16/h5-8,10-12,15-16,32,35-36,39H,3-4,9,13-14H2,1-2H3/b32-26-/t15-/m1/s1
InChIKeyIWZSBOUDZYQOAU-VYWZSGPASA-N
MW701.35 g/mol
LogP7.41
Rot. Bonds11

About N-(cyclopropylmethyl)-1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-4-fluoro-2-pyridinyl]-3-methylazetidin-3-amine

N-(cyclopropylmethyl)-1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-4-fluoro-2-pyridinyl]-3-methylazetidin-3-amine (PubChem CID 170708814) has the molecular formula C27H29Cl2FIN6OP and a molecular weight of 701.35 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-4-fluoro-2-pyridinyl]-3-methylazetidin-3-amine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-4-fluoro-2-pyridinyl]-3-methylazetidin-3-amine
PubChem CID170708814
Molecular FormulaC27H29Cl2FIN6OP
Molecular Weight701.35 g/mol
Exact Mass700.05
IUPAC NameN-(cyclopropylmethyl)-1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-4-fluoro-2-pyridinyl]-3-methylazetidin-3-amine
SMILES[H]/N=C(\c1cnc(N2CC(C)(NCC3CC3)C2)cc1F)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1NPI
InChIInChI=1S/C27H29Cl2FIN6OP/c1-15(25-20(28)11-33-12-21(25)29)38-17-5-6-23(36-39-31)18(7-17)26(32)19-10-34-24(8-22(19)30)37-13-27(2,14-37)35-9-16-3-4-16/h5-8,10-12,15-16,32,35-36,39H,3-4,9,13-14H2,1-2H3/b32-26-/t15-/m1/s1
InChIKeyIWZSBOUDZYQOAU-VYWZSGPASA-N
XLogP7.41
TPSA86.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.35
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-2-fluoropyridine-3-carbonitrile
CID 170708961
5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridin-2-amine
CID 156804577
[1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methanol
CID 171827770
1-[6-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]pyridazin-3-yl]-3-methylazetidin-3-amine
CID 170708569
N-[2-(6-chloropyridine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]oxan-2-amine
CID 167155914
1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-[(dimethylamino)methyl]azetidin-3-amine
CID 171827786
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-(4-methylpiperazin-1-yl)pyridine-3-carboximidoyl]aniline
CID 177139646
4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline
CID 164565816
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(6-thiomorpholin-4-ylpyridine-3-carboximidoyl)aniline
CID 164566041
4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-N-(2-methoxyethyl)pyridin-2-amine
CID 167291024
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[5-fluoro-6-[3-methyl-3-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)azetidin-1-yl]pyridine-3-carboximidoyl]aniline
CID 170708736
methyl 5-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridine-2-carboxylate
CID 171820603

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-4-fluoro-2-pyridinyl]-3-methylazetidin-3-amine?
The IUPAC name of N-(cyclopropylmethyl)-1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-4-fluoro-2-pyridinyl]-3-methylazetidin-3-amine (CID 170708814) is N-(cyclopropylmethyl)-1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-4-fluoro-2-pyridinyl]-3-methylazetidin-3-amine.
What is the SMILES notation for N-(cyclopropylmethyl)-1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-4-fluoro-2-pyridinyl]-3-methylazetidin-3-amine?
The canonical SMILES for N-(cyclopropylmethyl)-1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-4-fluoro-2-pyridinyl]-3-methylazetidin-3-amine is [H]/N=C(\c1cnc(N2CC(C)(NCC3CC3)C2)cc1F)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1NPI.
What is the InChIKey of N-(cyclopropylmethyl)-1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-4-fluoro-2-pyridinyl]-3-methylazetidin-3-amine?
The InChIKey is IWZSBOUDZYQOAU-VYWZSGPASA-N. The full InChI is InChI=1S/C27H29Cl2FIN6OP/c1-15(25-20(28)11-33-12-21(25)29)38-17-5-6-23(36-39-31)18(7-17)26(32)19-10-34-24(8-22(19)30)37-13-27(2,14-37)35-9-16-3-4-16/h5-8,10-12,15-16,32,35-36,39H,3-4,9,13-14H2,1-2H3/b32-26-/t15-/m1/s1.
What are the key properties of N-(cyclopropylmethyl)-1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-4-fluoro-2-pyridinyl]-3-methylazetidin-3-amine?
N-(cyclopropylmethyl)-1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-4-fluoro-2-pyridinyl]-3-methylazetidin-3-amine has a molecular weight of 701.35 g/mol, XLogP of 7.41, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-4-fluoro-2-pyridinyl]-3-methylazetidin-3-amine is sourced from PubChem (CID 170708814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).