(2R)-2-cyclopropyl-4-[(2R,4S,6S)-4-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-6-methylpiperidin-2-yl]-3-methylbutanamide

C24H38FN5O2 — CID 174086966

IUPAC(2R)-2-cyclopropyl-4-[(2R,4S,6S)-4-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-6-methylpiperidin-2-yl]-3-methylbutanamide
SMILESCO[C@@H]1CN(c2ncc(F)cn2)CC[C@@H]1[C@@H]1C[C@@H](CC(C)[C@@H](C(N)=O)C2CC2)N[C@@H](C)C1
InChIInChI=1S/C24H38FN5O2/c1-14(22(23(26)31)16-4-5-16)8-19-10-17(9-15(2)29-19)20-6-7-30(13-21(20)32-3)24-27-11-18(25)12-28-24/h11-12,14-17,19-22,29H,4-10,13H2,1-3H3,(H2,26,31)/t14?,15-,17-,19+,20+,21+,22+/m0/s1
InChIKeyUERXTVOGFQCPHP-XAYAOTRTSA-N
MW447.60 g/mol
LogP2.75
Rot. Bonds8

About (2R)-2-cyclopropyl-4-[(2R,4S,6S)-4-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-6-methylpiperidin-2-yl]-3-methylbutanamide

(2R)-2-cyclopropyl-4-[(2R,4S,6S)-4-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-6-methylpiperidin-2-yl]-3-methylbutanamide (PubChem CID 174086966) has the molecular formula C24H38FN5O2 and a molecular weight of 447.60 g/mol. Its IUPAC name is (2R)-2-cyclopropyl-4-[(2R,4S,6S)-4-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-6-methylpiperidin-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-cyclopropyl-4-[(2R,4S,6S)-4-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-6-methylpiperidin-2-yl]-3-methylbutanamide
PubChem CID174086966
Molecular FormulaC24H38FN5O2
Molecular Weight447.60 g/mol
Exact Mass447.30
IUPAC Name(2R)-2-cyclopropyl-4-[(2R,4S,6S)-4-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-6-methylpiperidin-2-yl]-3-methylbutanamide
SMILESCO[C@@H]1CN(c2ncc(F)cn2)CC[C@@H]1[C@@H]1C[C@@H](CC(C)[C@@H](C(N)=O)C2CC2)N[C@@H](C)C1
InChIInChI=1S/C24H38FN5O2/c1-14(22(23(26)31)16-4-5-16)8-19-10-17(9-15(2)29-19)20-6-7-30(13-21(20)32-3)24-27-11-18(25)12-28-24/h11-12,14-17,19-22,29H,4-10,13H2,1-3H3,(H2,26,31)/t14?,15-,17-,19+,20+,21+,22+/m0/s1
InChIKeyUERXTVOGFQCPHP-XAYAOTRTSA-N
XLogP2.75
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-cyclopropyl-4-[(2R,4S,6S)-4-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-6-methylpiperidin-2-yl]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclopropyl-4-[(2R,4S,6S)-4-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-6-methylpiperidin-2-yl]-3-methylbutanamide?
The IUPAC name of (2R)-2-cyclopropyl-4-[(2R,4S,6S)-4-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-6-methylpiperidin-2-yl]-3-methylbutanamide (CID 174086966) is (2R)-2-cyclopropyl-4-[(2R,4S,6S)-4-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-6-methylpiperidin-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2R)-2-cyclopropyl-4-[(2R,4S,6S)-4-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-6-methylpiperidin-2-yl]-3-methylbutanamide?
The canonical SMILES for (2R)-2-cyclopropyl-4-[(2R,4S,6S)-4-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-6-methylpiperidin-2-yl]-3-methylbutanamide is CO[C@@H]1CN(c2ncc(F)cn2)CC[C@@H]1[C@@H]1C[C@@H](CC(C)[C@@H](C(N)=O)C2CC2)N[C@@H](C)C1.
What is the InChIKey of (2R)-2-cyclopropyl-4-[(2R,4S,6S)-4-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-6-methylpiperidin-2-yl]-3-methylbutanamide?
The InChIKey is UERXTVOGFQCPHP-XAYAOTRTSA-N. The full InChI is InChI=1S/C24H38FN5O2/c1-14(22(23(26)31)16-4-5-16)8-19-10-17(9-15(2)29-19)20-6-7-30(13-21(20)32-3)24-27-11-18(25)12-28-24/h11-12,14-17,19-22,29H,4-10,13H2,1-3H3,(H2,26,31)/t14?,15-,17-,19+,20+,21+,22+/m0/s1.
What are the key properties of (2R)-2-cyclopropyl-4-[(2R,4S,6S)-4-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-6-methylpiperidin-2-yl]-3-methylbutanamide?
(2R)-2-cyclopropyl-4-[(2R,4S,6S)-4-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-6-methylpiperidin-2-yl]-3-methylbutanamide has a molecular weight of 447.60 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclopropyl-4-[(2R,4S,6S)-4-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-6-methylpiperidin-2-yl]-3-methylbutanamide is sourced from PubChem (CID 174086966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).