[(Z)-3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[(5S,6S)-3-pyrrolidin-1-yl-6-bicyclo[3.1.0]hex-1-enyl]prop-1-enyl]-(cyclopropylmethyl)azanium

C23H30F2N5O+ — CID 144866296

IUPAC[(Z)-3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[(5S,6S)-3-pyrrolidin-1-yl-6-bicyclo[3.1.0]hex-1-enyl]prop-1-enyl]-(cyclopropylmethyl)azanium
SMILES[H]/N=C(/C=C(\[NH2+]CC1CC1)[C@@H]1C2=CC(N3CCCC3)C[C@H]21)c1cnc(N)c(OC(F)F)c1
InChIInChI=1S/C23H29F2N5O/c24-23(25)31-20-7-14(12-29-22(20)27)18(26)10-19(28-11-13-3-4-13)21-16-8-15(9-17(16)21)30-5-1-2-6-30/h7-8,10,12-13,15,17,21,23,26,28H,1-6,9,11H2,(H2,27,29)/p+1/b19-10-,26-18-/t15?,17-,21-/m1/s1
InChIKeyRAEVHGOPXOCAIU-ZIPSRLDPSA-O
MW430.52 g/mol
LogP2.53
Rot. Bonds9

About [(Z)-3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[(5S,6S)-3-pyrrolidin-1-yl-6-bicyclo[3.1.0]hex-1-enyl]prop-1-enyl]-(cyclopropylmethyl)azanium

[(Z)-3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[(5S,6S)-3-pyrrolidin-1-yl-6-bicyclo[3.1.0]hex-1-enyl]prop-1-enyl]-(cyclopropylmethyl)azanium (PubChem CID 144866296) has the molecular formula C23H30F2N5O+ and a molecular weight of 430.52 g/mol. Its IUPAC name is [(Z)-3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[(5S,6S)-3-pyrrolidin-1-yl-6-bicyclo[3.1.0]hex-1-enyl]prop-1-enyl]-(cyclopropylmethyl)azanium.

Molecular Properties

Compound Name[(Z)-3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[(5S,6S)-3-pyrrolidin-1-yl-6-bicyclo[3.1.0]hex-1-enyl]prop-1-enyl]-(cyclopropylmethyl)azanium
PubChem CID144866296
Molecular FormulaC23H30F2N5O+
Molecular Weight430.52 g/mol
Exact Mass430.24
IUPAC Name[(Z)-3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[(5S,6S)-3-pyrrolidin-1-yl-6-bicyclo[3.1.0]hex-1-enyl]prop-1-enyl]-(cyclopropylmethyl)azanium
SMILES[H]/N=C(/C=C(\[NH2+]CC1CC1)[C@@H]1C2=CC(N3CCCC3)C[C@H]21)c1cnc(N)c(OC(F)F)c1
InChIInChI=1S/C23H29F2N5O/c24-23(25)31-20-7-14(12-29-22(20)27)18(26)10-19(28-11-13-3-4-13)21-16-8-15(9-17(16)21)30-5-1-2-6-30/h7-8,10,12-13,15,17,21,23,26,28H,1-6,9,11H2,(H2,27,29)/p+1/b19-10-,26-18-/t15?,17-,21-/m1/s1
InChIKeyRAEVHGOPXOCAIU-ZIPSRLDPSA-O
XLogP2.53
TPSA91.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)prop-1-enyl]-(dimethyl-λ3-iodanyl)azanium
CID 163440214
[3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[3-(2,2,2-trifluoroethylamino)-1-tricyclo[3.1.0.02,6]hexanyl]prop-1-enyl]-butan-2-ylazanium
CID 158101729
5-[1-amino-3-(cyclopropylmethylimino)-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine
CID 153216953
5-[3-cyclopentylimino-3-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)propanimidoyl]-3-(difluoromethoxy)pyridin-2-amine
CID 123502491
5-[1-(2,2-difluoroethyl)-5-[(5S,6S)-3-morpholin-4-yl-6-bicyclo[3.1.0]hex-1-enyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 148836529
[3-[5-(difluoromethoxy)-6-(methylideneamino)-3-pyridinyl]-3-imino-1-[5-(3-methoxypyrrolidin-1-yl)-2-tricyclo[4.1.0.01,3]heptanyl]prop-1-enyl]-propan-2-ylazanium
CID 163567024
5-[3-butan-2-ylimino-3-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)propanimidoyl]-3-(difluoromethoxy)pyridin-2-amine
CID 123427935
5-[1-amino-3-[3-(4-methoxypiperidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine
CID 162616486
5-[1-amino-3-[(1S,5R)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine
CID 149104013
5-[2-(cyclopropylmethyl)-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 135185708
5-[1-amino-3-butan-2-ylimino-3-[(1R,5S)-3-[(3S)-3-methylmorpholin-4-yl]-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine
CID 144866041
5-[1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-2-(cyclopropylmethyl)imidazol-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 134281066

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[(5S,6S)-3-pyrrolidin-1-yl-6-bicyclo[3.1.0]hex-1-enyl]prop-1-enyl]-(cyclopropylmethyl)azanium?
The IUPAC name of [(Z)-3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[(5S,6S)-3-pyrrolidin-1-yl-6-bicyclo[3.1.0]hex-1-enyl]prop-1-enyl]-(cyclopropylmethyl)azanium (CID 144866296) is [(Z)-3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[(5S,6S)-3-pyrrolidin-1-yl-6-bicyclo[3.1.0]hex-1-enyl]prop-1-enyl]-(cyclopropylmethyl)azanium.
What is the SMILES notation for [(Z)-3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[(5S,6S)-3-pyrrolidin-1-yl-6-bicyclo[3.1.0]hex-1-enyl]prop-1-enyl]-(cyclopropylmethyl)azanium?
The canonical SMILES for [(Z)-3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[(5S,6S)-3-pyrrolidin-1-yl-6-bicyclo[3.1.0]hex-1-enyl]prop-1-enyl]-(cyclopropylmethyl)azanium is [H]/N=C(/C=C(\[NH2+]CC1CC1)[C@@H]1C2=CC(N3CCCC3)C[C@H]21)c1cnc(N)c(OC(F)F)c1.
What is the InChIKey of [(Z)-3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[(5S,6S)-3-pyrrolidin-1-yl-6-bicyclo[3.1.0]hex-1-enyl]prop-1-enyl]-(cyclopropylmethyl)azanium?
The InChIKey is RAEVHGOPXOCAIU-ZIPSRLDPSA-O. The full InChI is InChI=1S/C23H29F2N5O/c24-23(25)31-20-7-14(12-29-22(20)27)18(26)10-19(28-11-13-3-4-13)21-16-8-15(9-17(16)21)30-5-1-2-6-30/h7-8,10,12-13,15,17,21,23,26,28H,1-6,9,11H2,(H2,27,29)/p+1/b19-10-,26-18-/t15?,17-,21-/m1/s1.
What are the key properties of [(Z)-3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[(5S,6S)-3-pyrrolidin-1-yl-6-bicyclo[3.1.0]hex-1-enyl]prop-1-enyl]-(cyclopropylmethyl)azanium?
[(Z)-3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[(5S,6S)-3-pyrrolidin-1-yl-6-bicyclo[3.1.0]hex-1-enyl]prop-1-enyl]-(cyclopropylmethyl)azanium has a molecular weight of 430.52 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[(5S,6S)-3-pyrrolidin-1-yl-6-bicyclo[3.1.0]hex-1-enyl]prop-1-enyl]-(cyclopropylmethyl)azanium is sourced from PubChem (CID 144866296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).