N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-propan-2-ylpyridin-2-amine

C22H27N5O2S — CID 90406845

IUPACN-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-propan-2-ylpyridin-2-amine
SMILESCC(C)c1ccnc(N[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccccc2)c1
InChIInChI=1S/C22H27N5O2S/c1-16(2)18-9-10-23-21(11-18)25-20-13-27(12-19(20)17-7-5-4-6-8-17)30(28,29)22-14-26(3)15-24-22/h4-11,14-16,19-20H,12-13H2,1-3H3,(H,23,25)/t19-,20+/m1/s1
InChIKeyOGYJBCPQXIAXDZ-UXHICEINSA-N
MW425.56 g/mol
LogP3.21
Rot. Bonds6

About N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-propan-2-ylpyridin-2-amine

N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-propan-2-ylpyridin-2-amine (PubChem CID 90406845) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-propan-2-ylpyridin-2-amine.

Molecular Properties

Compound NameN-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-propan-2-ylpyridin-2-amine
PubChem CID90406845
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC NameN-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-propan-2-ylpyridin-2-amine
SMILESCC(C)c1ccnc(N[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccccc2)c1
InChIInChI=1S/C22H27N5O2S/c1-16(2)18-9-10-23-21(11-18)25-20-13-27(12-19(20)17-7-5-4-6-8-17)30(28,29)22-14-26(3)15-24-22/h4-11,14-16,19-20H,12-13H2,1-3H3,(H,23,25)/t19-,20+/m1/s1
InChIKeyOGYJBCPQXIAXDZ-UXHICEINSA-N
XLogP3.21
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-propan-2-ylpyridin-2-amine?
The IUPAC name of N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-propan-2-ylpyridin-2-amine (CID 90406845) is N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-propan-2-ylpyridin-2-amine.
What is the SMILES notation for N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-propan-2-ylpyridin-2-amine?
The canonical SMILES for N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-propan-2-ylpyridin-2-amine is CC(C)c1ccnc(N[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccccc2)c1.
What is the InChIKey of N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-propan-2-ylpyridin-2-amine?
The InChIKey is OGYJBCPQXIAXDZ-UXHICEINSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-16(2)18-9-10-23-21(11-18)25-20-13-27(12-19(20)17-7-5-4-6-8-17)30(28,29)22-14-26(3)15-24-22/h4-11,14-16,19-20H,12-13H2,1-3H3,(H,23,25)/t19-,20+/m1/s1.
What are the key properties of N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-propan-2-ylpyridin-2-amine?
N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-propan-2-ylpyridin-2-amine has a molecular weight of 425.56 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-propan-2-ylpyridin-2-amine is sourced from PubChem (CID 90406845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).