N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(pyrrolidin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(1,1-difluoroethyl)pyridin-2-amine

C20H29F2N3O3 — CID 171556707

IUPACN-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(pyrrolidin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(1,1-difluoroethyl)pyridin-2-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cccc(C(C)(F)F)n1)CO[C@@H]2CN1CCCC1
InChIInChI=1S/C20H29F2N3O3/c1-19(2)27-17-13(23-16-8-6-7-15(24-16)20(3,21)22)12-26-14(18(17)28-19)11-25-9-4-5-10-25/h6-8,13-14,17-18H,4-5,9-12H2,1-3H3,(H,23,24)/t13-,14+,17+,18-/m0/s1
InChIKeyHAZWXRLNMUVZPL-JFTQMJAMSA-N
MW397.47 g/mol
LogP2.99
Rot. Bonds5

About N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(pyrrolidin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(1,1-difluoroethyl)pyridin-2-amine

N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(pyrrolidin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(1,1-difluoroethyl)pyridin-2-amine (PubChem CID 171556707) has the molecular formula C20H29F2N3O3 and a molecular weight of 397.47 g/mol. Its IUPAC name is N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(pyrrolidin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(1,1-difluoroethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(pyrrolidin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(1,1-difluoroethyl)pyridin-2-amine
PubChem CID171556707
Molecular FormulaC20H29F2N3O3
Molecular Weight397.47 g/mol
Exact Mass397.22
IUPAC NameN-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(pyrrolidin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(1,1-difluoroethyl)pyridin-2-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cccc(C(C)(F)F)n1)CO[C@@H]2CN1CCCC1
InChIInChI=1S/C20H29F2N3O3/c1-19(2)27-17-13(23-16-8-6-7-15(24-16)20(3,21)22)12-26-14(18(17)28-19)11-25-9-4-5-10-25/h6-8,13-14,17-18H,4-5,9-12H2,1-3H3,(H,23,24)/t13-,14+,17+,18-/m0/s1
InChIKeyHAZWXRLNMUVZPL-JFTQMJAMSA-N
XLogP2.99
TPSA55.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(pyrrolidin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(1,1-difluoroethyl)pyridin-2-amine with MolForge

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Related Compounds

(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 167408673
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 167408811
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(N-methylanilino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167222149
N-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-5-fluoro-6-(trifluoromethyl)pyridin-2-amine
CID 171399985
(2R,3R,4R,5S)-2-(methoxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 171400168
(3aS,7S,7aR)-5-(6-benzyl-5,5-difluoro-2H-pyridin-4-yl)-2,2-dimethyl-N-[6-(trifluoromethyl)-2-pyridinyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine
CID 171556576
N-[(3R,4R,5R,6R)-4-(cyclobutadienyl)-6-ethyl-5-[(2-methylpropan-2-yl)oxy]oxan-3-yl]-6-(1,1-difluoropropyl)pyridin-2-amine;molecular hydrogen
CID 171556586
[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methanol
CID 171556702
N-[(3aS,4R,7S,7aR)-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-3-fluoro-6-(trifluoromethyl)pyridin-2-amine
CID 171556817
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyridin-3-ylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171556989
1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methyl]pyrrolidin-2-one
CID 171557221
2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
CID 171557307

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(pyrrolidin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(1,1-difluoroethyl)pyridin-2-amine?
The IUPAC name of N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(pyrrolidin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(1,1-difluoroethyl)pyridin-2-amine (CID 171556707) is N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(pyrrolidin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(1,1-difluoroethyl)pyridin-2-amine.
What is the SMILES notation for N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(pyrrolidin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(1,1-difluoroethyl)pyridin-2-amine?
The canonical SMILES for N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(pyrrolidin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(1,1-difluoroethyl)pyridin-2-amine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cccc(C(C)(F)F)n1)CO[C@@H]2CN1CCCC1.
What is the InChIKey of N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(pyrrolidin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(1,1-difluoroethyl)pyridin-2-amine?
The InChIKey is HAZWXRLNMUVZPL-JFTQMJAMSA-N. The full InChI is InChI=1S/C20H29F2N3O3/c1-19(2)27-17-13(23-16-8-6-7-15(24-16)20(3,21)22)12-26-14(18(17)28-19)11-25-9-4-5-10-25/h6-8,13-14,17-18H,4-5,9-12H2,1-3H3,(H,23,24)/t13-,14+,17+,18-/m0/s1.
What are the key properties of N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(pyrrolidin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(1,1-difluoroethyl)pyridin-2-amine?
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(pyrrolidin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(1,1-difluoroethyl)pyridin-2-amine has a molecular weight of 397.47 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(pyrrolidin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(1,1-difluoroethyl)pyridin-2-amine is sourced from PubChem (CID 171556707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).