N-[4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidoyl]-5-methoxyphenyl]oxan-2-amine

C31H35Cl2F2N5O5S — CID 167156104

IUPACN-[4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidoyl]-5-methoxyphenyl]oxan-2-amine
SMILES[H]/N=C(\c1cc(F)c(N2CCN(S(C)(=O)=O)CC2)c(F)c1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)c(OC)cc1NC1CCCCO1
InChIInChI=1S/C31H35Cl2F2N5O5S/c1-18(29-21(32)16-37-17-22(29)33)45-27-14-20(25(15-26(27)43-2)38-28-6-4-5-11-44-28)30(36)19-12-23(34)31(24(35)13-19)39-7-9-40(10-8-39)46(3,41)42/h12-18,28,36,38H,4-11H2,1-3H3/b36-30+/t18-,28?/m1/s1
InChIKeyPLUUMFUQVWWABB-LBQZXEJKSA-N
MW698.62 g/mol
LogP6.25
Rot. Bonds10

About N-[4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidoyl]-5-methoxyphenyl]oxan-2-amine

N-[4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidoyl]-5-methoxyphenyl]oxan-2-amine (PubChem CID 167156104) has the molecular formula C31H35Cl2F2N5O5S and a molecular weight of 698.62 g/mol. Its IUPAC name is N-[4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidoyl]-5-methoxyphenyl]oxan-2-amine.

Molecular Properties

Compound NameN-[4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidoyl]-5-methoxyphenyl]oxan-2-amine
PubChem CID167156104
Molecular FormulaC31H35Cl2F2N5O5S
Molecular Weight698.62 g/mol
Exact Mass697.17
IUPAC NameN-[4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidoyl]-5-methoxyphenyl]oxan-2-amine
SMILES[H]/N=C(\c1cc(F)c(N2CCN(S(C)(=O)=O)CC2)c(F)c1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)c(OC)cc1NC1CCCCO1
InChIInChI=1S/C31H35Cl2F2N5O5S/c1-18(29-21(32)16-37-17-22(29)33)45-27-14-20(25(15-26(27)43-2)38-28-6-4-5-11-44-28)30(36)19-12-23(34)31(24(35)13-19)39-7-9-40(10-8-39)46(3,41)42/h12-18,28,36,38H,4-11H2,1-3H3/b36-30+/t18-,28?/m1/s1
InChIKeyPLUUMFUQVWWABB-LBQZXEJKSA-N
XLogP6.25
TPSA117.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.62
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidoyl]-5-methoxyphenyl]oxan-2-amine?
The IUPAC name of N-[4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidoyl]-5-methoxyphenyl]oxan-2-amine (CID 167156104) is N-[4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidoyl]-5-methoxyphenyl]oxan-2-amine.
What is the SMILES notation for N-[4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidoyl]-5-methoxyphenyl]oxan-2-amine?
The canonical SMILES for N-[4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidoyl]-5-methoxyphenyl]oxan-2-amine is [H]/N=C(\c1cc(F)c(N2CCN(S(C)(=O)=O)CC2)c(F)c1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)c(OC)cc1NC1CCCCO1.
What is the InChIKey of N-[4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidoyl]-5-methoxyphenyl]oxan-2-amine?
The InChIKey is PLUUMFUQVWWABB-LBQZXEJKSA-N. The full InChI is InChI=1S/C31H35Cl2F2N5O5S/c1-18(29-21(32)16-37-17-22(29)33)45-27-14-20(25(15-26(27)43-2)38-28-6-4-5-11-44-28)30(36)19-12-23(34)31(24(35)13-19)39-7-9-40(10-8-39)46(3,41)42/h12-18,28,36,38H,4-11H2,1-3H3/b36-30+/t18-,28?/m1/s1.
What are the key properties of N-[4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidoyl]-5-methoxyphenyl]oxan-2-amine?
N-[4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidoyl]-5-methoxyphenyl]oxan-2-amine has a molecular weight of 698.62 g/mol, XLogP of 6.25, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidoyl]-5-methoxyphenyl]oxan-2-amine is sourced from PubChem (CID 167156104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).