N-[(3S)-1-[2-[[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]amino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide

C20H23ClFN5O2 — CID 170311841

IUPACN-[(3S)-1-[2-[[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]amino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@H]1CCN(C(=O)c2cnc(N[C@@H](C)c3ccc(Cl)cc3F)nc2)C1
InChIInChI=1S/C20H23ClFN5O2/c1-12(17-5-4-15(21)8-18(17)22)25-20-23-9-14(10-24-20)19(29)27-7-6-16(11-27)26(3)13(2)28/h4-5,8-10,12,16H,6-7,11H2,1-3H3,(H,23,24,25)/t12-,16-/m0/s1
InChIKeySCKYBMLOHGYSFY-LRDDRELGSA-N
MW419.89 g/mol
LogP3.13
Rot. Bonds5

About N-[(3S)-1-[2-[[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]amino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide

N-[(3S)-1-[2-[[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]amino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 170311841) has the molecular formula C20H23ClFN5O2 and a molecular weight of 419.89 g/mol. Its IUPAC name is N-[(3S)-1-[2-[[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]amino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-[[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]amino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
PubChem CID170311841
Molecular FormulaC20H23ClFN5O2
Molecular Weight419.89 g/mol
Exact Mass419.15
IUPAC NameN-[(3S)-1-[2-[[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]amino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@H]1CCN(C(=O)c2cnc(N[C@@H](C)c3ccc(Cl)cc3F)nc2)C1
InChIInChI=1S/C20H23ClFN5O2/c1-12(17-5-4-15(21)8-18(17)22)25-20-23-9-14(10-24-20)19(29)27-7-6-16(11-27)26(3)13(2)28/h4-5,8-10,12,16H,6-7,11H2,1-3H3,(H,23,24,25)/t12-,16-/m0/s1
InChIKeySCKYBMLOHGYSFY-LRDDRELGSA-N
XLogP3.13
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-[[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]amino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of N-[(3S)-1-[2-[[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]amino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide (CID 170311841) is N-[(3S)-1-[2-[[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]amino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-[(3S)-1-[2-[[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]amino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-[(3S)-1-[2-[[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]amino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide is CC(=O)N(C)[C@H]1CCN(C(=O)c2cnc(N[C@@H](C)c3ccc(Cl)cc3F)nc2)C1.
What is the InChIKey of N-[(3S)-1-[2-[[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]amino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is SCKYBMLOHGYSFY-LRDDRELGSA-N. The full InChI is InChI=1S/C20H23ClFN5O2/c1-12(17-5-4-15(21)8-18(17)22)25-20-23-9-14(10-24-20)19(29)27-7-6-16(11-27)26(3)13(2)28/h4-5,8-10,12,16H,6-7,11H2,1-3H3,(H,23,24,25)/t12-,16-/m0/s1.
What are the key properties of N-[(3S)-1-[2-[[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]amino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?
N-[(3S)-1-[2-[[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]amino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 419.89 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-[[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]amino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 170311841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).