(2S)-2-amino-3,3-dicyclopropyl-N-[1-[3,3-difluoro-1-(2-methoxy-3-pyridinyl)propyl]pyrazol-4-yl]propanamide

C21H27F2N5O2 — CID 168935691

IUPAC(2S)-2-amino-3,3-dicyclopropyl-N-[1-[3,3-difluoro-1-(2-methoxy-3-pyridinyl)propyl]pyrazol-4-yl]propanamide
SMILESCOc1ncccc1C(CC(F)F)n1cc(NC(=O)[C@@H](N)C(C2CC2)C2CC2)cn1
InChIInChI=1S/C21H27F2N5O2/c1-30-21-15(3-2-8-25-21)16(9-17(22)23)28-11-14(10-26-28)27-20(29)19(24)18(12-4-5-12)13-6-7-13/h2-3,8,10-13,16-19H,4-7,9,24H2,1H3,(H,27,29)/t16?,19-/m0/s1
InChIKeyBFBBAUHHMZBVOZ-CVMIBEPCSA-N
MW419.48 g/mol
LogP3.23
Rot. Bonds10

About (2S)-2-amino-3,3-dicyclopropyl-N-[1-[3,3-difluoro-1-(2-methoxy-3-pyridinyl)propyl]pyrazol-4-yl]propanamide

(2S)-2-amino-3,3-dicyclopropyl-N-[1-[3,3-difluoro-1-(2-methoxy-3-pyridinyl)propyl]pyrazol-4-yl]propanamide (PubChem CID 168935691) has the molecular formula C21H27F2N5O2 and a molecular weight of 419.48 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dicyclopropyl-N-[1-[3,3-difluoro-1-(2-methoxy-3-pyridinyl)propyl]pyrazol-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dicyclopropyl-N-[1-[3,3-difluoro-1-(2-methoxy-3-pyridinyl)propyl]pyrazol-4-yl]propanamide
PubChem CID168935691
Molecular FormulaC21H27F2N5O2
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name(2S)-2-amino-3,3-dicyclopropyl-N-[1-[3,3-difluoro-1-(2-methoxy-3-pyridinyl)propyl]pyrazol-4-yl]propanamide
SMILESCOc1ncccc1C(CC(F)F)n1cc(NC(=O)[C@@H](N)C(C2CC2)C2CC2)cn1
InChIInChI=1S/C21H27F2N5O2/c1-30-21-15(3-2-8-25-21)16(9-17(22)23)28-11-14(10-26-28)27-20(29)19(24)18(12-4-5-12)13-6-7-13/h2-3,8,10-13,16-19H,4-7,9,24H2,1H3,(H,27,29)/t16?,19-/m0/s1
InChIKeyBFBBAUHHMZBVOZ-CVMIBEPCSA-N
XLogP3.23
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dicyclopropyl-N-[1-[3,3-difluoro-1-(2-methoxy-3-pyridinyl)propyl]pyrazol-4-yl]propanamide?
The IUPAC name of (2S)-2-amino-3,3-dicyclopropyl-N-[1-[3,3-difluoro-1-(2-methoxy-3-pyridinyl)propyl]pyrazol-4-yl]propanamide (CID 168935691) is (2S)-2-amino-3,3-dicyclopropyl-N-[1-[3,3-difluoro-1-(2-methoxy-3-pyridinyl)propyl]pyrazol-4-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-3,3-dicyclopropyl-N-[1-[3,3-difluoro-1-(2-methoxy-3-pyridinyl)propyl]pyrazol-4-yl]propanamide?
The canonical SMILES for (2S)-2-amino-3,3-dicyclopropyl-N-[1-[3,3-difluoro-1-(2-methoxy-3-pyridinyl)propyl]pyrazol-4-yl]propanamide is COc1ncccc1C(CC(F)F)n1cc(NC(=O)[C@@H](N)C(C2CC2)C2CC2)cn1.
What is the InChIKey of (2S)-2-amino-3,3-dicyclopropyl-N-[1-[3,3-difluoro-1-(2-methoxy-3-pyridinyl)propyl]pyrazol-4-yl]propanamide?
The InChIKey is BFBBAUHHMZBVOZ-CVMIBEPCSA-N. The full InChI is InChI=1S/C21H27F2N5O2/c1-30-21-15(3-2-8-25-21)16(9-17(22)23)28-11-14(10-26-28)27-20(29)19(24)18(12-4-5-12)13-6-7-13/h2-3,8,10-13,16-19H,4-7,9,24H2,1H3,(H,27,29)/t16?,19-/m0/s1.
What are the key properties of (2S)-2-amino-3,3-dicyclopropyl-N-[1-[3,3-difluoro-1-(2-methoxy-3-pyridinyl)propyl]pyrazol-4-yl]propanamide?
(2S)-2-amino-3,3-dicyclopropyl-N-[1-[3,3-difluoro-1-(2-methoxy-3-pyridinyl)propyl]pyrazol-4-yl]propanamide has a molecular weight of 419.48 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dicyclopropyl-N-[1-[3,3-difluoro-1-(2-methoxy-3-pyridinyl)propyl]pyrazol-4-yl]propanamide is sourced from PubChem (CID 168935691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).