(3S)-3-[[amino-[5-cyclopropyl-4-(2,2-difluoroethoxy)-2-pyridinyl]methylidene]amino]-3-cyclopropylbutanamide

C18H24F2N4O2 — CID 150418445

IUPAC(3S)-3-[[amino-[5-cyclopropyl-4-(2,2-difluoroethoxy)-2-pyridinyl]methylidene]amino]-3-cyclopropylbutanamide
SMILESC[C@@](CC(N)=O)(/N=C(\N)c1cc(OCC(F)F)c(C2CC2)cn1)C1CC1
InChIInChI=1S/C18H24F2N4O2/c1-18(7-16(21)25,11-4-5-11)24-17(22)13-6-14(26-9-15(19)20)12(8-23-13)10-2-3-10/h6,8,10-11,15H,2-5,7,9H2,1H3,(H2,21,25)(H2,22,24)/t18-/m0/s1
InChIKeyHHGRLHFSCKETMS-SFHVURJKSA-N
MW366.41 g/mol
LogP2.35
Rot. Bonds9

About (3S)-3-[[amino-[5-cyclopropyl-4-(2,2-difluoroethoxy)-2-pyridinyl]methylidene]amino]-3-cyclopropylbutanamide

(3S)-3-[[amino-[5-cyclopropyl-4-(2,2-difluoroethoxy)-2-pyridinyl]methylidene]amino]-3-cyclopropylbutanamide (PubChem CID 150418445) has the molecular formula C18H24F2N4O2 and a molecular weight of 366.41 g/mol. Its IUPAC name is (3S)-3-[[amino-[5-cyclopropyl-4-(2,2-difluoroethoxy)-2-pyridinyl]methylidene]amino]-3-cyclopropylbutanamide.

Molecular Properties

Compound Name(3S)-3-[[amino-[5-cyclopropyl-4-(2,2-difluoroethoxy)-2-pyridinyl]methylidene]amino]-3-cyclopropylbutanamide
PubChem CID150418445
Molecular FormulaC18H24F2N4O2
Molecular Weight366.41 g/mol
Exact Mass366.19
IUPAC Name(3S)-3-[[amino-[5-cyclopropyl-4-(2,2-difluoroethoxy)-2-pyridinyl]methylidene]amino]-3-cyclopropylbutanamide
SMILESC[C@@](CC(N)=O)(/N=C(\N)c1cc(OCC(F)F)c(C2CC2)cn1)C1CC1
InChIInChI=1S/C18H24F2N4O2/c1-18(7-16(21)25,11-4-5-11)24-17(22)13-6-14(26-9-15(19)20)12(8-23-13)10-2-3-10/h6,8,10-11,15H,2-5,7,9H2,1H3,(H2,21,25)(H2,22,24)/t18-/m0/s1
InChIKeyHHGRLHFSCKETMS-SFHVURJKSA-N
XLogP2.35
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[amino-[5-cyclopropyl-4-(2,2-difluoroethoxy)-2-pyridinyl]methylidene]amino]-3-cyclopropylbutanamide?
The IUPAC name of (3S)-3-[[amino-[5-cyclopropyl-4-(2,2-difluoroethoxy)-2-pyridinyl]methylidene]amino]-3-cyclopropylbutanamide (CID 150418445) is (3S)-3-[[amino-[5-cyclopropyl-4-(2,2-difluoroethoxy)-2-pyridinyl]methylidene]amino]-3-cyclopropylbutanamide.
What is the SMILES notation for (3S)-3-[[amino-[5-cyclopropyl-4-(2,2-difluoroethoxy)-2-pyridinyl]methylidene]amino]-3-cyclopropylbutanamide?
The canonical SMILES for (3S)-3-[[amino-[5-cyclopropyl-4-(2,2-difluoroethoxy)-2-pyridinyl]methylidene]amino]-3-cyclopropylbutanamide is C[C@@](CC(N)=O)(/N=C(\N)c1cc(OCC(F)F)c(C2CC2)cn1)C1CC1.
What is the InChIKey of (3S)-3-[[amino-[5-cyclopropyl-4-(2,2-difluoroethoxy)-2-pyridinyl]methylidene]amino]-3-cyclopropylbutanamide?
The InChIKey is HHGRLHFSCKETMS-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24F2N4O2/c1-18(7-16(21)25,11-4-5-11)24-17(22)13-6-14(26-9-15(19)20)12(8-23-13)10-2-3-10/h6,8,10-11,15H,2-5,7,9H2,1H3,(H2,21,25)(H2,22,24)/t18-/m0/s1.
What are the key properties of (3S)-3-[[amino-[5-cyclopropyl-4-(2,2-difluoroethoxy)-2-pyridinyl]methylidene]amino]-3-cyclopropylbutanamide?
(3S)-3-[[amino-[5-cyclopropyl-4-(2,2-difluoroethoxy)-2-pyridinyl]methylidene]amino]-3-cyclopropylbutanamide has a molecular weight of 366.41 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[amino-[5-cyclopropyl-4-(2,2-difluoroethoxy)-2-pyridinyl]methylidene]amino]-3-cyclopropylbutanamide is sourced from PubChem (CID 150418445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).