N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide

C20H29F2N5O2 — CID 24996993

IUPACN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
SMILESCC(F)(F)C[C@H](NC(=O)N1CC2(CCN(C3CC3)CC2)C1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C20H29F2N5O2/c1-18(21,22)10-15(16(28)25-20(11-23)4-5-20)24-17(29)27-12-19(13-27)6-8-26(9-7-19)14-2-3-14/h14-15H,2-10,12-13H2,1H3,(H,24,29)(H,25,28)/t15-/m0/s1
InChIKeyUPGVOWXXAVOTAA-HNNXBMFYSA-N
MW409.48 g/mol
LogP1.84
Rot. Bonds6

About N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide (PubChem CID 24996993) has the molecular formula C20H29F2N5O2 and a molecular weight of 409.48 g/mol. Its IUPAC name is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
PubChem CID24996993
Molecular FormulaC20H29F2N5O2
Molecular Weight409.48 g/mol
Exact Mass409.23
IUPAC NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
SMILESCC(F)(F)C[C@H](NC(=O)N1CC2(CCN(C3CC3)CC2)C1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C20H29F2N5O2/c1-18(21,22)10-15(16(28)25-20(11-23)4-5-20)24-17(29)27-12-19(13-27)6-8-26(9-7-19)14-2-3-14/h14-15H,2-10,12-13H2,1H3,(H,24,29)(H,25,28)/t15-/m0/s1
InChIKeyUPGVOWXXAVOTAA-HNNXBMFYSA-N
XLogP1.84
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide (CID 24996993) is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide is CC(F)(F)C[C@H](NC(=O)N1CC2(CCN(C3CC3)CC2)C1)C(=O)NC1(C#N)CC1.
What is the InChIKey of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide?
The InChIKey is UPGVOWXXAVOTAA-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29F2N5O2/c1-18(21,22)10-15(16(28)25-20(11-23)4-5-20)24-17(29)27-12-19(13-27)6-8-26(9-7-19)14-2-3-14/h14-15H,2-10,12-13H2,1H3,(H,24,29)(H,25,28)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide?
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide has a molecular weight of 409.48 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide is sourced from PubChem (CID 24996993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).